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/H158-71a1decf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H158-71a1decf/inputs/seq.fa: 2 curr_seq: _UGGAAUAGAAAAGGGGGAAAG_ curr_seq: _CUUUCCCCCUUUUCUAUUCCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGGAAUAGAAAAGGGGGAAAG chainId: B, chainSeq: CUUUCCCCCUUUUCUAUUCCA 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/H158-71a1decf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H158-71a1decf/inputs/seq.fa: 2 curr_seq: _UGGAAUAGAAAAGGGGGAAAG_ curr_seq: _CUUUCCCCCUUUUCUAUUCCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGGAAUAGAAAAGGGGGAAAG chainId: B, chainSeq: CUUUCCCCCUUUUCUAUUCCA 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/H158-71a1decf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H158-71a1decf/inputs/seq.fa: 2 curr_seq: _UGGAAUAGAAAAGGGGGAAAG_ curr_seq: _CUUUCCCCCUUUUCUAUUCCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGGAAUAGAAAAGGGGGAAAG chainId: B, chainSeq: CUUUCCCCCUUUUCUAUUCCA 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/H158-71a1decf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H158-71a1decf/inputs/seq.fa: 2 curr_seq: _UGGAAUAGAAAAGGGGGAAAG_ curr_seq: _CUUUCCCCCUUUUCUAUUCCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGGAAUAGAAAAGGGGGAAAG chainId: B, chainSeq: CUUUCCCCCUUUUCUAUUCCA 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/H158-71a1decf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H158-71a1decf/inputs/seq.fa: 2 curr_seq: _UGGAAUAGAAAAGGGGGAAAG_ curr_seq: _CUUUCCCCCUUUUCUAUUCCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGGAAUAGAAAAGGGGGAAAG chainId: B, chainSeq: CUUUCCCCCUUUUCUAUUCCA 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/H158-71a1decf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H158-71a1decf/inputs/seq.fa: 2 curr_seq: _UGGAAUAGAAAAGGGGGAAAG_ curr_seq: _CUUUCCCCCUUUUCUAUUCCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGGAAUAGAAAAGGGGGAAAG chainId: B, chainSeq: CUUUCCCCCUUUUCUAUUCCA 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/H158-71a1decf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H158-71a1decf/inputs/seq.fa: 2 curr_seq: _UGGAAUAGAAAAGGGGGAAAG_ curr_seq: _CUUUCCCCCUUUUCUAUUCCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGGAAUAGAAAAGGGGGAAAG chainId: B, chainSeq: CUUUCCCCCUUUUCUAUUCCA 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/H158-71a1decf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H158-71a1decf/inputs/seq.fa: 2 curr_seq: _UGGAAUAGAAAAGGGGGAAAG_ curr_seq: _CUUUCCCCCUUUUCUAUUCCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGGAAUAGAAAAGGGGGAAAG chainId: B, chainSeq: CUUUCCCCCUUUUCUAUUCCA 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/H158-71a1decf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H158-71a1decf/inputs/seq.fa: 2 curr_seq: _UGGAAUAGAAAAGGGGGAAAG_ curr_seq: _CUUUCCCCCUUUUCUAUUCCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGGAAUAGAAAAGGGGGAAAG chainId: B, chainSeq: CUUUCCCCCUUUUCUAUUCCA 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/H158-71a1decf/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H158-71a1decf/inputs/seq.fa: 2 curr_seq: _UGGAAUAGAAAAGGGGGAAAG_ curr_seq: _CUUUCCCCCUUUUCUAUUCCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGGAAUAGAAAAGGGGGAAAG chainId: B, chainSeq: CUUUCCCCCUUUUCUAUUCCA 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: 653.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252757 (E_RNA) where: Base-Base interactions energy: 0.187 where: short stacking energy: 0.187 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: 752.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.831 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252757 (E_RNA) where: Base-Base interactions energy: 0.187 where: short stacking energy: 0.187 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: 752.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252757 (E_RNA) where: Base-Base interactions energy: 0.187 where: short stacking energy: 0.187 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: 752.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.831 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252757 (E_RNA) where: Base-Base interactions energy: 0.187 where: short stacking energy: 0.187 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: 752.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252757 (E_RNA) where: Base-Base interactions energy: 0.187 where: short stacking energy: 0.187 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: 752.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252757 (E_RNA) where: Base-Base interactions energy: 0.187 where: short stacking energy: 0.187 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: 752.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252757 (E_RNA) where: Base-Base interactions energy: 0.187 where: short stacking energy: 0.187 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: 752.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252757 (E_RNA) where: Base-Base interactions energy: 0.187 where: short stacking energy: 0.187 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: 752.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252757 (E_RNA) where: Base-Base interactions energy: 0.187 where: short stacking energy: 0.187 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: 752.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.252757 (E_RNA) where: Base-Base interactions energy: 0.187 where: short stacking energy: 0.187 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: 752.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.831 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -362.132528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.132528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.522816 (E_RNA) where: Base-Base interactions energy: -274.865 where: short stacking energy: -89.880 Base-Backbone interact. energy: 0.034 local terms energy: -93.692473 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -12.091 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -342.737190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.737190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.281698 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.272 local terms energy: -101.099061 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 11.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -375.046481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.046481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.373759 (E_RNA) where: Base-Base interactions energy: -274.937 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.198 local terms energy: -106.807567 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -343.446080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.446080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.199227 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -74.240 Base-Backbone interact. energy: 0.637 local terms energy: -95.213912 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -343.720285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.720285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.847982 (E_RNA) where: Base-Base interactions energy: -240.651 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.453 local terms energy: -123.414551 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 18.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -319.265512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.265512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.156145 (E_RNA) where: Base-Base interactions energy: -236.046 where: short stacking energy: -77.865 Base-Backbone interact. energy: 0.217 local terms energy: -93.408499 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 9.891 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -301.496586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.496586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.469262 (E_RNA) where: Base-Base interactions energy: -228.155 where: short stacking energy: -75.809 Base-Backbone interact. energy: -0.378 local terms energy: -85.936855 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 12.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -274.886161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.886161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.625723 (E_RNA) where: Base-Base interactions energy: -187.362 where: short stacking energy: -72.997 Base-Backbone interact. energy: -0.330 local terms energy: -100.469138 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 11.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -304.025046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.025046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.578202 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -75.139 Base-Backbone interact. energy: -0.072 local terms energy: -94.977849 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 14.553 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -285.171080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.171080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.608690 (E_RNA) where: Base-Base interactions energy: -209.585 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.557 local terms energy: -107.367040 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -14.494 Dist. restrs. and SS energy: 29.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -375.423273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.423273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.778446 (E_RNA) where: Base-Base interactions energy: -276.162 where: short stacking energy: -90.907 Base-Backbone interact. energy: -1.265 local terms energy: -104.351878 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 6.355 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -429.477197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.477197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.836577 (E_RNA) where: Base-Base interactions energy: -321.263 where: short stacking energy: -107.506 Base-Backbone interact. energy: 0.067 local terms energy: -116.095081 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -400.333645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.333645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.176212 (E_RNA) where: Base-Base interactions energy: -289.397 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.195 local terms energy: -119.584489 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -381.153099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.153099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.055058 (E_RNA) where: Base-Base interactions energy: -273.451 where: short stacking energy: -87.147 Base-Backbone interact. energy: -0.066 local terms energy: -116.538138 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -405.388063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.388063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.737940 (E_RNA) where: Base-Base interactions energy: -301.196 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.768 local terms energy: -118.460868 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 14.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -379.257170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.257170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.811931 (E_RNA) where: Base-Base interactions energy: -282.827 where: short stacking energy: -99.240 Base-Backbone interact. energy: 0.287 local terms energy: -113.842420 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 15.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -371.282626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.282626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.526281 (E_RNA) where: Base-Base interactions energy: -285.899 where: short stacking energy: -100.554 Base-Backbone interact. energy: -0.818 local terms energy: -94.809170 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -333.054926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.054926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.878562 (E_RNA) where: Base-Base interactions energy: -248.077 where: short stacking energy: -85.922 Base-Backbone interact. energy: 1.187 local terms energy: -102.683585 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 15.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -375.986542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.986542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.777844 (E_RNA) where: Base-Base interactions energy: -271.395 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.220 local terms energy: -116.162695 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 11.791 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -340.239320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.239320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.045242 (E_RNA) where: Base-Base interactions energy: -259.960 where: short stacking energy: -79.062 Base-Backbone interact. energy: -0.588 local terms energy: -91.601076 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 11.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -444.057227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.057227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.233410 (E_RNA) where: Base-Base interactions energy: -323.661 where: short stacking energy: -98.701 Base-Backbone interact. energy: -0.366 local terms energy: -127.207340 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -21.287 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -418.130037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.130037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.284781 (E_RNA) where: Base-Base interactions energy: -305.721 where: short stacking energy: -96.670 Base-Backbone interact. energy: 1.513 local terms energy: -117.076782 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -21.590 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -400.877462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.877462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.396323 (E_RNA) where: Base-Base interactions energy: -288.750 where: short stacking energy: -97.894 Base-Backbone interact. energy: -0.032 local terms energy: -120.614319 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 8.519 (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: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -390.295900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.295900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.632781 (E_RNA) where: Base-Base interactions energy: -283.571 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.155 local terms energy: -115.710329 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -417.460308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.460308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.867734 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -113.616 Base-Backbone interact. energy: -2.184 local terms energy: -115.171541 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 13.407 (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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -382.081423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.081423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.023602 (E_RNA) where: Base-Base interactions energy: -288.812 where: short stacking energy: -75.322 Base-Backbone interact. energy: -0.141 local terms energy: -104.070227 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 10.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -371.825349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.825349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.815745 (E_RNA) where: Base-Base interactions energy: -276.592 where: short stacking energy: -98.375 Base-Backbone interact. energy: 4.759 local terms energy: -112.983184 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 12.990 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -398.406894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.406894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.820954 (E_RNA) where: Base-Base interactions energy: -301.419 where: short stacking energy: -109.135 Base-Backbone interact. energy: 0.968 local terms energy: -111.369529 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 13.414 (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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -373.371842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.371842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.194214 (E_RNA) where: Base-Base interactions energy: -283.810 where: short stacking energy: -104.095 Base-Backbone interact. energy: 1.807 local terms energy: -104.191423 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 12.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -347.351568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.351568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.515638 (E_RNA) where: Base-Base interactions energy: -256.703 where: short stacking energy: -96.454 Base-Backbone interact. energy: 0.090 local terms energy: -108.375595 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 16.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -443.659410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.659410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.312943 (E_RNA) where: Base-Base interactions energy: -338.931 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.363 local terms energy: -107.019578 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -25.558 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -435.375927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.375927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.610614 (E_RNA) where: Base-Base interactions energy: -317.756 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.114 local terms energy: -121.998665 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 4.235 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -418.596134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.596134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.115777 (E_RNA) where: Base-Base interactions energy: -312.063 where: short stacking energy: -100.930 Base-Backbone interact. energy: 0.018 local terms energy: -110.331670 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -441.098135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.098135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.634233 (E_RNA) where: Base-Base interactions energy: -328.507 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.111 local terms energy: -127.984916 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 14.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -414.187322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.187322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.596061 (E_RNA) where: Base-Base interactions energy: -295.363 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.986 local terms energy: -123.464948 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -386.529973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.529973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.557269 (E_RNA) where: Base-Base interactions energy: -282.981 where: short stacking energy: -94.858 Base-Backbone interact. energy: -0.116 local terms energy: -112.460553 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 9.027 (S_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: 5 Temperature: 1.200000 Total energy: -403.867504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.867504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.577190 (E_RNA) where: Base-Base interactions energy: -294.441 where: short stacking energy: -105.932 Base-Backbone interact. energy: -0.107 local terms energy: -121.029682 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -408.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.301517 (E_RNA) where: Base-Base interactions energy: -311.087 where: short stacking energy: -108.120 Base-Backbone interact. energy: 0.928 local terms energy: -106.142047 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -396.300593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.300593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.391250 (E_RNA) where: Base-Base interactions energy: -297.428 where: short stacking energy: -108.474 Base-Backbone interact. energy: -0.787 local terms energy: -110.176458 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -361.883898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.883898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.773690 (E_RNA) where: Base-Base interactions energy: -265.231 where: short stacking energy: -96.901 Base-Backbone interact. energy: 1.094 local terms energy: -108.784249 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 10.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -448.376319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.376319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.303406 (E_RNA) where: Base-Base interactions energy: -328.797 where: short stacking energy: -105.150 Base-Backbone interact. energy: -0.511 local terms energy: -123.995644 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 4.927 (S_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: 6 Temperature: 0.950000 Total energy: -440.995342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.995342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.112260 (E_RNA) where: Base-Base interactions energy: -328.628 where: short stacking energy: -116.036 Base-Backbone interact. energy: -0.389 local terms energy: -119.095396 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -28.220 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: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -443.482930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.482930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.030934 (E_RNA) where: Base-Base interactions energy: -318.877 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.368 local terms energy: -133.785562 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -416.417740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.417740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.469780 (E_RNA) where: Base-Base interactions energy: -309.263 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.490 local terms energy: -115.269550 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -395.795852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.795852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.105958 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -93.255 Base-Backbone interact. energy: 0.314 local terms energy: -106.473924 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 10.310 (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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -382.959355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.959355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.286759 (E_RNA) where: Base-Base interactions energy: -286.159 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.156 local terms energy: -104.233885 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -418.521323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.521323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.290735 (E_RNA) where: Base-Base interactions energy: -311.990 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.286 local terms energy: -117.014836 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -437.750932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.750932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.760044 (E_RNA) where: Base-Base interactions energy: -316.551 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.134 local terms energy: -128.075230 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 7.009 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -372.789794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.789794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.580927 (E_RNA) where: Base-Base interactions energy: -289.090 where: short stacking energy: -107.045 Base-Backbone interact. energy: -0.798 local terms energy: -100.693597 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 17.791 (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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -344.940271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.940271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.419262 (E_RNA) where: Base-Base interactions energy: -256.660 where: short stacking energy: -93.106 Base-Backbone interact. energy: -0.605 local terms energy: -97.436716 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -420.947594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.947594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.100871 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.726 local terms energy: -110.001636 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -476.149784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.149784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.199135 (E_RNA) where: Base-Base interactions energy: -349.698 where: short stacking energy: -116.327 Base-Backbone interact. energy: -0.542 local terms energy: -131.985102 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -448.274864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.274864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.865526 (E_RNA) where: Base-Base interactions energy: -342.010 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.304 local terms energy: -110.826010 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -434.553762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.553762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.950203 (E_RNA) where: Base-Base interactions energy: -320.342 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.292 local terms energy: -118.129089 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -410.059415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.059415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.473614 (E_RNA) where: Base-Base interactions energy: -301.043 where: short stacking energy: -99.567 Base-Backbone interact. energy: -0.238 local terms energy: -122.192043 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 13.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -439.010106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.010106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.744616 (E_RNA) where: Base-Base interactions energy: -325.723 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.324 local terms energy: -120.820255 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -411.360260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.360260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.028565 (E_RNA) where: Base-Base interactions energy: -324.345 where: short stacking energy: -101.172 Base-Backbone interact. energy: -0.579 local terms energy: -90.104586 where: bonds (distance) C4'-P energy: -6.021 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -26.197 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -449.281044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.281044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.116160 (E_RNA) where: Base-Base interactions energy: -327.117 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.005 local terms energy: -125.994679 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -421.906249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.906249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.653730 (E_RNA) where: Base-Base interactions energy: -299.865 where: short stacking energy: -107.859 Base-Backbone interact. energy: -0.660 local terms energy: -127.128032 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -411.398632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.398632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.409608 (E_RNA) where: Base-Base interactions energy: -314.992 where: short stacking energy: -121.561 Base-Backbone interact. energy: 5.444 local terms energy: -119.862077 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 18.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -496.406604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.406604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.989414 (E_RNA) where: Base-Base interactions energy: -362.258 where: short stacking energy: -136.205 Base-Backbone interact. energy: -1.433 local terms energy: -141.297832 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -461.000432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.000432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.092724 (E_RNA) where: Base-Base interactions energy: -351.494 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.305 local terms energy: -113.606204 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -454.836100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.836100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.461050 (E_RNA) where: Base-Base interactions energy: -334.885 where: short stacking energy: -114.330 Base-Backbone interact. energy: -0.455 local terms energy: -124.120499 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 4.625 (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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -447.272326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.272326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.884963 (E_RNA) where: Base-Base interactions energy: -342.956 where: short stacking energy: -113.121 Base-Backbone interact. energy: 0.765 local terms energy: -107.694173 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -435.645756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.645756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.083067 (E_RNA) where: Base-Base interactions energy: -324.767 where: short stacking energy: -108.485 Base-Backbone interact. energy: 0.339 local terms energy: -115.655579 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -401.930945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.930945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.188428 (E_RNA) where: Base-Base interactions energy: -298.324 where: short stacking energy: -104.656 Base-Backbone interact. energy: -0.396 local terms energy: -115.468302 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 12.257 (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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -461.997857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.997857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.238805 (E_RNA) where: Base-Base interactions energy: -353.465 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.228 local terms energy: -115.546500 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 7.241 (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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -401.777683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.777683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.070479 (E_RNA) where: Base-Base interactions energy: -300.871 where: short stacking energy: -92.068 Base-Backbone interact. energy: 1.039 local terms energy: -107.238275 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -409.073821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.073821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.862391 (E_RNA) where: Base-Base interactions energy: -293.748 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.704 local terms energy: -126.409555 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 11.789 (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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -419.387166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.387166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.757879 (E_RNA) where: Base-Base interactions energy: -308.210 where: short stacking energy: -108.028 Base-Backbone interact. energy: -0.572 local terms energy: -117.732705 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -502.870906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.870906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.213837 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.692 local terms energy: -139.520873 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -32.701 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: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -457.909044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.909044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.097145 (E_RNA) where: Base-Base interactions energy: -332.227 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.201 local terms energy: -129.668370 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -457.957216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.957216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.353981 (E_RNA) where: Base-Base interactions energy: -347.129 where: short stacking energy: -115.269 Base-Backbone interact. energy: -0.256 local terms energy: -112.968896 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -447.979504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.979504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.433145 (E_RNA) where: Base-Base interactions energy: -338.084 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.039 local terms energy: -123.310185 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 13.454 (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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -445.625291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.625291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.303484 (E_RNA) where: Base-Base interactions energy: -330.649 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.852 local terms energy: -118.802578 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -26.163 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: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -476.554666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.554666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.140420 (E_RNA) where: Base-Base interactions energy: -343.414 where: short stacking energy: -120.561 Base-Backbone interact. energy: -0.005 local terms energy: -143.720517 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -400.011434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.011434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.034326 (E_RNA) where: Base-Base interactions energy: -299.272 where: short stacking energy: -103.703 Base-Backbone interact. energy: -0.363 local terms energy: -113.399465 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 13.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -418.783929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.783929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.734029 (E_RNA) where: Base-Base interactions energy: -312.489 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.374 local terms energy: -111.870814 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -428.226469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.226469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.548153 (E_RNA) where: Base-Base interactions energy: -327.627 where: short stacking energy: -128.112 Base-Backbone interact. energy: 1.187 local terms energy: -115.107523 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 13.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -419.264113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.264113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.117851 (E_RNA) where: Base-Base interactions energy: -329.335 where: short stacking energy: -119.217 Base-Backbone interact. energy: -0.251 local terms energy: -94.635794 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -500.002717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.002717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.597984 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -143.269 Base-Backbone interact. energy: 1.400 local terms energy: -137.453576 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 10.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -457.644895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.644895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.867911 (E_RNA) where: Base-Base interactions energy: -348.382 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.056 local terms energy: -115.429871 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -466.480649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.480649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.766775 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -117.586 Base-Backbone interact. energy: -1.036 local terms energy: -123.099023 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 4.286 (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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -460.745102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.745102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.870099 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.814 local terms energy: -115.770380 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 12.125 (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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -464.941924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.941924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.466356 (E_RNA) where: Base-Base interactions energy: -341.129 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.327 local terms energy: -131.010849 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -443.992861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.992861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.923387 (E_RNA) where: Base-Base interactions energy: -337.556 where: short stacking energy: -117.781 Base-Backbone interact. energy: -1.041 local terms energy: -111.326255 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -440.432152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.432152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.111731 (E_RNA) where: Base-Base interactions energy: -343.500 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.129 local terms energy: -100.482110 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 3.680 (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: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -371.524094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.524094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.611431 (E_RNA) where: Base-Base interactions energy: -274.793 where: short stacking energy: -105.367 Base-Backbone interact. energy: 0.094 local terms energy: -112.095002 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 15.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -433.850831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.850831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.925213 (E_RNA) where: Base-Base interactions energy: -323.108 where: short stacking energy: -116.700 Base-Backbone interact. energy: 0.046 local terms energy: -123.862853 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 13.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -401.444947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.444947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.424195 (E_RNA) where: Base-Base interactions energy: -300.861 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.942 local terms energy: -115.622100 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 15.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -493.680026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.724205 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -132.075 Base-Backbone interact. energy: 0.382 local terms energy: -135.547329 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 6.044 (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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -472.877618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.877618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.519885 (E_RNA) where: Base-Base interactions energy: -358.256 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.394 local terms energy: -117.870295 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -26.413 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -457.329683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.329683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.753813 (E_RNA) where: Base-Base interactions energy: -350.210 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.202 local terms energy: -111.342276 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -469.462088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.462088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.712146 (E_RNA) where: Base-Base interactions energy: -355.538 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.504 local terms energy: -124.670118 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 11.250 (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: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -461.165476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.165476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.830013 (E_RNA) where: Base-Base interactions energy: -338.378 where: short stacking energy: -126.604 Base-Backbone interact. energy: -0.021 local terms energy: -129.430401 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -448.027459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.027459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.851977 (E_RNA) where: Base-Base interactions energy: -333.859 where: short stacking energy: -108.421 Base-Backbone interact. energy: 0.088 local terms energy: -121.081058 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -437.905699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.905699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.989575 (E_RNA) where: Base-Base interactions energy: -327.695 where: short stacking energy: -104.756 Base-Backbone interact. energy: -0.167 local terms energy: -120.127864 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 10.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -450.735515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.735515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.936714 (E_RNA) where: Base-Base interactions energy: -341.116 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.248 local terms energy: -118.572516 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -377.104360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.104360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.900266 (E_RNA) where: Base-Base interactions energy: -281.675 where: short stacking energy: -98.310 Base-Backbone interact. energy: -0.183 local terms energy: -106.041922 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -410.585711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.585711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.205595 (E_RNA) where: Base-Base interactions energy: -307.150 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.721 local terms energy: -110.334743 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 7.620 (S_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: 12 Temperature: 0.900000 Total energy: -498.639996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.639996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.163145 (E_RNA) where: Base-Base interactions energy: -370.216 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.673 local terms energy: -135.273501 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 7.523 (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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -467.850732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.850732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.022758 (E_RNA) where: Base-Base interactions energy: -345.747 where: short stacking energy: -114.839 Base-Backbone interact. energy: -1.726 local terms energy: -124.549410 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -460.679308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.679308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.412684 (E_RNA) where: Base-Base interactions energy: -335.272 where: short stacking energy: -100.483 Base-Backbone interact. energy: 0.387 local terms energy: -129.527221 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -455.147347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.147347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.302284 (E_RNA) where: Base-Base interactions energy: -338.752 where: short stacking energy: -119.673 Base-Backbone interact. energy: 4.692 local terms energy: -131.242279 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -448.066000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.066000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.310190 (E_RNA) where: Base-Base interactions energy: -321.926 where: short stacking energy: -103.142 Base-Backbone interact. energy: 0.966 local terms energy: -130.349502 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 3.244 (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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -457.142276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.142276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.231528 (E_RNA) where: Base-Base interactions energy: -336.440 where: short stacking energy: -113.225 Base-Backbone interact. energy: -0.012 local terms energy: -121.779424 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -459.521084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.521084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.775544 (E_RNA) where: Base-Base interactions energy: -342.290 where: short stacking energy: -122.466 Base-Backbone interact. energy: -1.644 local terms energy: -125.841685 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 10.254 (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: 12 Temperature: 1.250000 Total energy: -435.123884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.123884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.178548 (E_RNA) where: Base-Base interactions energy: -316.259 where: short stacking energy: -108.358 Base-Backbone interact. energy: 0.754 local terms energy: -128.673281 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -404.293307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.293307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.637084 (E_RNA) where: Base-Base interactions energy: -300.547 where: short stacking energy: -111.310 Base-Backbone interact. energy: 1.195 local terms energy: -117.285334 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 12.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -417.716224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.716224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.706977 (E_RNA) where: Base-Base interactions energy: -323.952 where: short stacking energy: -117.842 Base-Backbone interact. energy: -0.011 local terms energy: -100.743413 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 6.991 (S_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: 13 Temperature: 0.900000 Total energy: -496.246005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.246005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.147477 (E_RNA) where: Base-Base interactions energy: -363.307 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.347 local terms energy: -136.493563 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 3.901 (S_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: 13 Temperature: 0.950000 Total energy: -475.408105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.408105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.845026 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.339 local terms energy: -116.383166 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 2.437 (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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -470.291981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.291981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.363958 (E_RNA) where: Base-Base interactions energy: -352.149 where: short stacking energy: -115.953 Base-Backbone interact. energy: -0.199 local terms energy: -122.016164 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -452.047846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.047846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.810758 (E_RNA) where: Base-Base interactions energy: -332.079 where: short stacking energy: -123.971 Base-Backbone interact. energy: -0.943 local terms energy: -124.788969 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -442.870383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.870383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.558514 (E_RNA) where: Base-Base interactions energy: -327.923 where: short stacking energy: -111.801 Base-Backbone interact. energy: -1.318 local terms energy: -121.318446 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -478.741958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.741958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.310301 (E_RNA) where: Base-Base interactions energy: -356.435 where: short stacking energy: -127.130 Base-Backbone interact. energy: -1.129 local terms energy: -123.745608 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -36.191 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -447.787949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.787949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.575948 (E_RNA) where: Base-Base interactions energy: -341.284 where: short stacking energy: -128.436 Base-Backbone interact. energy: -0.001 local terms energy: -111.291097 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -409.644380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.644380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.709791 (E_RNA) where: Base-Base interactions energy: -292.550 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.365 local terms energy: -125.795098 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 9.065 (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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -412.919513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.919513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.262018 (E_RNA) where: Base-Base interactions energy: -304.136 where: short stacking energy: -104.322 Base-Backbone interact. energy: -1.311 local terms energy: -111.815147 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -455.715916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.715916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.930944 (E_RNA) where: Base-Base interactions energy: -334.969 where: short stacking energy: -121.800 Base-Backbone interact. energy: 3.881 local terms energy: -130.843149 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -492.799827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.799827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.876683 (E_RNA) where: Base-Base interactions energy: -368.590 where: short stacking energy: -113.708 Base-Backbone interact. energy: -0.391 local terms energy: -126.895210 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -514.429914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.429914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.108383 (E_RNA) where: Base-Base interactions energy: -374.829 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.205 local terms energy: -140.074122 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -37.423 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: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -479.852264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.852264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.738699 (E_RNA) where: Base-Base interactions energy: -356.401 where: short stacking energy: -107.457 Base-Backbone interact. energy: -1.180 local terms energy: -128.157156 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 5.886 (S_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: 14 Temperature: 1.050000 Total energy: -442.567528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.567528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.948331 (E_RNA) where: Base-Base interactions energy: -324.358 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.139 local terms energy: -126.942092 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -474.129071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.129071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.621894 (E_RNA) where: Base-Base interactions energy: -347.356 where: short stacking energy: -117.310 Base-Backbone interact. energy: -0.931 local terms energy: -132.334893 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -435.084194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.084194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.134473 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.570 local terms energy: -124.840502 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -431.916766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.916766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.648003 (E_RNA) where: Base-Base interactions energy: -322.982 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.007 local terms energy: -113.659497 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -411.433719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.433719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.618229 (E_RNA) where: Base-Base interactions energy: -302.916 where: short stacking energy: -112.451 Base-Backbone interact. energy: -1.349 local terms energy: -125.353531 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -457.788405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.788405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.321093 (E_RNA) where: Base-Base interactions energy: -321.969 where: short stacking energy: -119.790 Base-Backbone interact. energy: 0.008 local terms energy: -139.359938 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -39.216 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: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -399.412006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.412006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.647784 (E_RNA) where: Base-Base interactions energy: -306.643 where: short stacking energy: -105.405 Base-Backbone interact. energy: -0.843 local terms energy: -95.162266 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 3.236 (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: 15 Temperature: 0.900000 Total energy: -495.305429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.305429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.057078 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.888 local terms energy: -114.692675 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -521.917850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.917850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.652599 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -136.324 Base-Backbone interact. energy: 1.165 local terms energy: -137.791986 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 2.735 (S_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: 15 Temperature: 1.000000 Total energy: -470.178458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.178458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.253684 (E_RNA) where: Base-Base interactions energy: -348.827 where: short stacking energy: -116.411 Base-Backbone interact. energy: -0.066 local terms energy: -128.360704 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -491.896299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.896299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880064 (E_RNA) where: Base-Base interactions energy: -364.193 where: short stacking energy: -138.604 Base-Backbone interact. energy: 0.258 local terms energy: -133.945040 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -443.572817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.572817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.621729 (E_RNA) where: Base-Base interactions energy: -325.488 where: short stacking energy: -109.998 Base-Backbone interact. energy: -1.153 local terms energy: -123.744764 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -436.887343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.887343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.397643 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -108.899 Base-Backbone interact. energy: -2.207 local terms energy: -116.085225 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 9.510 (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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -427.786388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.786388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.844013 (E_RNA) where: Base-Base interactions energy: -317.252 where: short stacking energy: -102.176 Base-Backbone interact. energy: 0.189 local terms energy: -120.781424 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 10.058 (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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -466.233996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.233996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.761453 (E_RNA) where: Base-Base interactions energy: -337.909 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.004 local terms energy: -130.847491 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -380.254969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.254969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.834341 (E_RNA) where: Base-Base interactions energy: -275.622 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.742 local terms energy: -116.470230 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 12.579 (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: 15 Temperature: 1.350000 Total energy: -390.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.443432 (E_RNA) where: Base-Base interactions energy: -300.575 where: short stacking energy: -94.006 Base-Backbone interact. energy: 2.044 local terms energy: -95.912421 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -530.755602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.755602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.777605 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -141.173 Base-Backbone interact. energy: -0.314 local terms energy: -139.596654 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -493.761570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.761570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.625979 (E_RNA) where: Base-Base interactions energy: -376.710 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.039 local terms energy: -119.877062 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -497.708454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.708454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.050843 (E_RNA) where: Base-Base interactions energy: -371.375 where: short stacking energy: -133.880 Base-Backbone interact. energy: -0.369 local terms energy: -131.307176 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -469.617339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.617339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.507224 (E_RNA) where: Base-Base interactions energy: -339.081 where: short stacking energy: -115.654 Base-Backbone interact. energy: 1.199 local terms energy: -136.625136 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -441.198316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.198316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.430801 (E_RNA) where: Base-Base interactions energy: -319.931 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.927 local terms energy: -130.573567 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 10.232 (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: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -433.624453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.624453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.650595 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -113.853 Base-Backbone interact. energy: -0.679 local terms energy: -121.605574 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -457.046037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.046037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.882950 (E_RNA) where: Base-Base interactions energy: -337.777 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.347 local terms energy: -124.824852 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -451.187696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.187696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.337149 (E_RNA) where: Base-Base interactions energy: -334.354 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.004 local terms energy: -119.979787 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 3.149 (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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -390.069625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.069625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.112199 (E_RNA) where: Base-Base interactions energy: -301.601 where: short stacking energy: -100.451 Base-Backbone interact. energy: 3.614 local terms energy: -104.125992 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -375.712173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.712173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.615762 (E_RNA) where: Base-Base interactions energy: -283.622 where: short stacking energy: -95.884 Base-Backbone interact. energy: 0.216 local terms energy: -106.209744 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 13.904 (S_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: 17 Temperature: 0.900000 Total energy: -536.622784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.622784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.510271 (E_RNA) where: Base-Base interactions energy: -393.080 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.056 local terms energy: -148.375129 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 4.887 (S_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: 17 Temperature: 0.950000 Total energy: -489.693716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.693716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.366225 (E_RNA) where: Base-Base interactions energy: -366.423 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.440 local terms energy: -125.502952 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -26.514 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -487.765273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.765273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.707881 (E_RNA) where: Base-Base interactions energy: -349.419 where: short stacking energy: -133.102 Base-Backbone interact. energy: 0.096 local terms energy: -147.385051 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 8.943 (S_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: 17 Temperature: 1.050000 Total energy: -468.258668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.258668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.292707 (E_RNA) where: Base-Base interactions energy: -344.539 where: short stacking energy: -127.111 Base-Backbone interact. energy: -0.646 local terms energy: -130.107493 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 7.034 (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: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -470.170478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.170478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.427073 (E_RNA) where: Base-Base interactions energy: -339.514 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.020 local terms energy: -135.892901 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -32.337 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -450.747185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.747185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.323261 (E_RNA) where: Base-Base interactions energy: -331.423 where: short stacking energy: -109.544 Base-Backbone interact. energy: -0.085 local terms energy: -123.815510 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -450.421394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.421394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.603493 (E_RNA) where: Base-Base interactions energy: -335.564 where: short stacking energy: -109.291 Base-Backbone interact. energy: -0.065 local terms energy: -118.043091 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -450.215647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.215647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.483765 (E_RNA) where: Base-Base interactions energy: -342.294 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.005 local terms energy: -112.184562 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 4.268 (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: 17 Temperature: 1.300000 Total energy: -433.997843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.997843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.973547 (E_RNA) where: Base-Base interactions energy: -327.610 where: short stacking energy: -122.713 Base-Backbone interact. energy: -1.198 local terms energy: -121.165838 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 15.976 (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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -426.255934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.255934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.942407 (E_RNA) where: Base-Base interactions energy: -326.557 where: short stacking energy: -116.803 Base-Backbone interact. energy: -0.010 local terms energy: -110.212476 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -536.971152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.971152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331631 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -140.277 Base-Backbone interact. energy: 0.807 local terms energy: -136.636961 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -485.300460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.300460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.911763 (E_RNA) where: Base-Base interactions energy: -350.264 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.933 local terms energy: -136.714341 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -480.909064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.909064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.191569 (E_RNA) where: Base-Base interactions energy: -344.830 where: short stacking energy: -131.249 Base-Backbone interact. energy: -0.344 local terms energy: -142.017894 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 6.283 (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: 18 Temperature: 1.050000 Total energy: -494.890413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.890413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.505857 (E_RNA) where: Base-Base interactions energy: -365.304 where: short stacking energy: -127.864 Base-Backbone interact. energy: -0.976 local terms energy: -131.709934 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -450.989777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.989777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.082791 (E_RNA) where: Base-Base interactions energy: -337.725 where: short stacking energy: -121.377 Base-Backbone interact. energy: -0.086 local terms energy: -119.473194 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -446.030645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.030645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.235624 (E_RNA) where: Base-Base interactions energy: -320.337 where: short stacking energy: -109.322 Base-Backbone interact. energy: 0.600 local terms energy: -129.498024 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 3.205 (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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -469.263610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.263610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.351958 (E_RNA) where: Base-Base interactions energy: -351.876 where: short stacking energy: -117.352 Base-Backbone interact. energy: 0.661 local terms energy: -122.137709 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -443.390039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.390039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.948233 (E_RNA) where: Base-Base interactions energy: -331.375 where: short stacking energy: -106.663 Base-Backbone interact. energy: 2.170 local terms energy: -121.073540 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -439.474304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.474304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.282107 (E_RNA) where: Base-Base interactions energy: -319.170 where: short stacking energy: -104.753 Base-Backbone interact. energy: 0.165 local terms energy: -122.277842 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -31.674 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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -422.012844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.012844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.425572 (E_RNA) where: Base-Base interactions energy: -321.334 where: short stacking energy: -123.767 Base-Backbone interact. energy: -1.128 local terms energy: -107.097394 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -532.163263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.163263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.675931 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.122 local terms energy: -150.848696 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 4.513 (S_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: 19 Temperature: 0.950000 Total energy: -487.214176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.214176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.009624 (E_RNA) where: Base-Base interactions energy: -361.715 where: short stacking energy: -128.293 Base-Backbone interact. energy: -0.927 local terms energy: -130.367454 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -33.498 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -468.232034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.232034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.269797 (E_RNA) where: Base-Base interactions energy: -344.825 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.471 local terms energy: -124.973170 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -482.322643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.322643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.112749 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -122.137 Base-Backbone interact. energy: -0.159 local terms energy: -127.657501 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -462.121523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.121523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.210868 (E_RNA) where: Base-Base interactions energy: -346.749 where: short stacking energy: -127.308 Base-Backbone interact. energy: 1.277 local terms energy: -122.738732 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -470.633840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.633840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041756 (E_RNA) where: Base-Base interactions energy: -349.527 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.134 local terms energy: -124.381050 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -439.453676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.453676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.054490 (E_RNA) where: Base-Base interactions energy: -319.686 where: short stacking energy: -111.107 Base-Backbone interact. energy: -0.058 local terms energy: -123.310642 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -30.884 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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -443.267606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.267606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.774799 (E_RNA) where: Base-Base interactions energy: -333.691 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.117 local terms energy: -115.592342 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -435.240429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.240429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.540758 (E_RNA) where: Base-Base interactions energy: -337.004 where: short stacking energy: -123.666 Base-Backbone interact. energy: 3.286 local terms energy: -111.823447 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -439.221488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.221488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.101243 (E_RNA) where: Base-Base interactions energy: -327.547 where: short stacking energy: -116.457 Base-Backbone interact. energy: -1.124 local terms energy: -121.430040 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 10.880 (S_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: 20 Temperature: 0.900000 Total energy: -538.811673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.811673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.427702 (E_RNA) where: Base-Base interactions energy: -395.534 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.459 local terms energy: -147.435356 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 4.616 (S_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: 20 Temperature: 0.950000 Total energy: -484.492434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.492434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.115417 (E_RNA) where: Base-Base interactions energy: -365.190 where: short stacking energy: -122.973 Base-Backbone interact. energy: -1.222 local terms energy: -128.702945 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 10.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -504.062571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.062571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.554215 (E_RNA) where: Base-Base interactions energy: -368.750 where: short stacking energy: -134.241 Base-Backbone interact. energy: -1.670 local terms energy: -139.858171 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -473.030032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.030032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.948230 (E_RNA) where: Base-Base interactions energy: -352.047 where: short stacking energy: -115.283 Base-Backbone interact. energy: -0.367 local terms energy: -125.534858 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -494.271684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.271684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.771603 (E_RNA) where: Base-Base interactions energy: -361.052 where: short stacking energy: -129.740 Base-Backbone interact. energy: -0.119 local terms energy: -140.600849 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 7.500 (S_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: 20 Temperature: 1.150000 Total energy: -478.343034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.343034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.607338 (E_RNA) where: Base-Base interactions energy: -353.678 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.101 local terms energy: -126.828274 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 2.264 (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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -433.775371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.775371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.482126 (E_RNA) where: Base-Base interactions energy: -317.367 where: short stacking energy: -106.329 Base-Backbone interact. energy: 0.662 local terms energy: -121.777256 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -465.105328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.105328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.711489 (E_RNA) where: Base-Base interactions energy: -336.826 where: short stacking energy: -126.606 Base-Backbone interact. energy: -0.444 local terms energy: -135.441801 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -407.203838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.203838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.182035 (E_RNA) where: Base-Base interactions energy: -302.076 where: short stacking energy: -111.745 Base-Backbone interact. energy: -1.071 local terms energy: -112.034399 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -410.542554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.542554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.002708 (E_RNA) where: Base-Base interactions energy: -313.540 where: short stacking energy: -104.041 Base-Backbone interact. energy: 0.528 local terms energy: -99.990022 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -545.869105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.869105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024609 (E_RNA) where: Base-Base interactions energy: -400.775 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.270 local terms energy: -147.979240 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -507.687748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.687748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.191358 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -129.780 Base-Backbone interact. energy: -0.260 local terms energy: -136.659452 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -473.646686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.646686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.103092 (E_RNA) where: Base-Base interactions energy: -352.153 where: short stacking energy: -126.571 Base-Backbone interact. energy: -0.556 local terms energy: -127.393488 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 6.456 (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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -490.815815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.815815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.720170 (E_RNA) where: Base-Base interactions energy: -369.825 where: short stacking energy: -128.375 Base-Backbone interact. energy: -0.102 local terms energy: -126.793012 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 5.904 (S_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: 21 Temperature: 1.100000 Total energy: -461.497061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.497061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.516246 (E_RNA) where: Base-Base interactions energy: -344.332 where: short stacking energy: -116.116 Base-Backbone interact. energy: 0.436 local terms energy: -125.620202 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 8.019 (S_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: 21 Temperature: 1.150000 Total energy: -440.204724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.204724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.809364 (E_RNA) where: Base-Base interactions energy: -318.849 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.474 local terms energy: -125.487155 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 4.605 (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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -461.654528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.654528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.086529 (E_RNA) where: Base-Base interactions energy: -332.788 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.504 local terms energy: -132.794818 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -428.553217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.553217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.725337 (E_RNA) where: Base-Base interactions energy: -324.255 where: short stacking energy: -113.212 Base-Backbone interact. energy: -0.746 local terms energy: -108.723658 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -436.679730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.679730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.467208 (E_RNA) where: Base-Base interactions energy: -317.680 where: short stacking energy: -118.277 Base-Backbone interact. energy: 0.081 local terms energy: -126.868467 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -439.903638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.903638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.535320 (E_RNA) where: Base-Base interactions energy: -330.788 where: short stacking energy: -117.458 Base-Backbone interact. energy: -0.116 local terms energy: -113.631762 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -541.603607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.603607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468991 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.301 local terms energy: -139.244239 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -515.613038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.613038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.379375 (E_RNA) where: Base-Base interactions energy: -382.974 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.349 local terms energy: -136.056581 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -33.233 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -508.768896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.768896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.559869 (E_RNA) where: Base-Base interactions energy: -370.964 where: short stacking energy: -138.162 Base-Backbone interact. energy: 0.778 local terms energy: -144.373409 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 5.791 (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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -468.834913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.834913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.359571 (E_RNA) where: Base-Base interactions energy: -340.269 where: short stacking energy: -125.684 Base-Backbone interact. energy: -1.432 local terms energy: -131.658163 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -456.876478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.876478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.640165 (E_RNA) where: Base-Base interactions energy: -337.147 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.234 local terms energy: -127.258803 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -438.329116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.329116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.264321 (E_RNA) where: Base-Base interactions energy: -317.747 where: short stacking energy: -103.834 Base-Backbone interact. energy: 0.139 local terms energy: -124.656000 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 3.935 (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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -462.909244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.909244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.468745 (E_RNA) where: Base-Base interactions energy: -343.867 where: short stacking energy: -124.406 Base-Backbone interact. energy: 1.096 local terms energy: -126.698048 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 6.560 (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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -421.443677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.443677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.436380 (E_RNA) where: Base-Base interactions energy: -316.055 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.459 local terms energy: -111.922465 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -420.422482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.422482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.550683 (E_RNA) where: Base-Base interactions energy: -313.832 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.068 local terms energy: -110.650127 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -423.511087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.511087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.148370 (E_RNA) where: Base-Base interactions energy: -318.988 where: short stacking energy: -119.610 Base-Backbone interact. energy: 2.610 local terms energy: -118.770368 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -28.616 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: 23 Temperature: 0.900000 Total energy: -531.704303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.704303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.939613 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -128.925 Base-Backbone interact. energy: -2.040 local terms energy: -141.272419 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -506.115168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.616377 (E_RNA) where: Base-Base interactions energy: -370.369 where: short stacking energy: -132.474 Base-Backbone interact. energy: -0.332 local terms energy: -141.915030 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 6.501 (S_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: 23 Temperature: 1.000000 Total energy: -502.421527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.265069 (E_RNA) where: Base-Base interactions energy: -367.971 where: short stacking energy: -131.451 Base-Backbone interact. energy: -0.753 local terms energy: -136.541615 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -470.596743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.596743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.595665 (E_RNA) where: Base-Base interactions energy: -354.716 where: short stacking energy: -130.675 Base-Backbone interact. energy: 0.078 local terms energy: -121.957408 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -452.474682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.474682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.459669 (E_RNA) where: Base-Base interactions energy: -325.626 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.541 local terms energy: -134.292136 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -476.394858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.394858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.356722 (E_RNA) where: Base-Base interactions energy: -352.875 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.159 local terms energy: -126.323170 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -437.888979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.888979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.751389 (E_RNA) where: Base-Base interactions energy: -323.041 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.205 local terms energy: -118.505351 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -430.192784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.192784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.489251 (E_RNA) where: Base-Base interactions energy: -314.728 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.740 local terms energy: -118.021511 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -428.630165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.630165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.788912 (E_RNA) where: Base-Base interactions energy: -323.791 where: short stacking energy: -116.119 Base-Backbone interact. energy: 2.386 local terms energy: -116.384017 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -30.552 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: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -407.287509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.287509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.508784 (E_RNA) where: Base-Base interactions energy: -307.221 where: short stacking energy: -114.676 Base-Backbone interact. energy: -1.484 local terms energy: -110.803706 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 12.221 (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: 24 Temperature: 0.900000 Total energy: -534.223425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.223425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.639844 (E_RNA) where: Base-Base interactions energy: -404.485 where: short stacking energy: -133.378 Base-Backbone interact. energy: 4.243 local terms energy: -134.397448 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -516.849406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.849406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.239500 (E_RNA) where: Base-Base interactions energy: -387.246 where: short stacking energy: -138.064 Base-Backbone interact. energy: 1.050 local terms energy: -139.043607 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -500.153150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.153150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.363838 (E_RNA) where: Base-Base interactions energy: -364.285 where: short stacking energy: -125.462 Base-Backbone interact. energy: -0.099 local terms energy: -139.979809 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -470.551807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.551807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.589592 (E_RNA) where: Base-Base interactions energy: -352.622 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.540 local terms energy: -123.427678 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -444.945949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.945949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.848751 (E_RNA) where: Base-Base interactions energy: -330.477 where: short stacking energy: -114.646 Base-Backbone interact. energy: 1.089 local terms energy: -124.460729 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -472.694766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.694766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.068690 (E_RNA) where: Base-Base interactions energy: -351.852 where: short stacking energy: -121.304 Base-Backbone interact. energy: 3.584 local terms energy: -127.800772 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -458.749370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.749370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.210439 (E_RNA) where: Base-Base interactions energy: -339.754 where: short stacking energy: -120.387 Base-Backbone interact. energy: 4.425 local terms energy: -126.881780 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -427.153674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.153674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.632505 (E_RNA) where: Base-Base interactions energy: -318.575 where: short stacking energy: -107.525 Base-Backbone interact. energy: -1.171 local terms energy: -112.886498 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -419.286932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.286932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333940 (E_RNA) where: Base-Base interactions energy: -318.331 where: short stacking energy: -113.482 Base-Backbone interact. energy: 0.700 local terms energy: -108.260140 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -423.314651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.314651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.107262 (E_RNA) where: Base-Base interactions energy: -321.154 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.455 local terms energy: -114.498902 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 12.793 (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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -539.107234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.107234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.125923 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -141.591 Base-Backbone interact. energy: -1.097 local terms energy: -147.591891 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 5.019 (S_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: 25 Temperature: 0.950000 Total energy: -516.994448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.994448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.591049 (E_RNA) where: Base-Base interactions energy: -377.308 where: short stacking energy: -138.932 Base-Backbone interact. energy: -0.675 local terms energy: -143.678528 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -501.933991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.933991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.247475 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -137.026 Base-Backbone interact. energy: 0.052 local terms energy: -128.693077 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -473.123508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.123508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.673464 (E_RNA) where: Base-Base interactions energy: -350.993 where: short stacking energy: -139.158 Base-Backbone interact. energy: 0.556 local terms energy: -130.237392 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -465.737585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.737585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.706412 (E_RNA) where: Base-Base interactions energy: -343.672 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.298 local terms energy: -129.736545 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -478.335034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.335034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.573012 (E_RNA) where: Base-Base interactions energy: -361.167 where: short stacking energy: -125.519 Base-Backbone interact. energy: -1.427 local terms energy: -118.978932 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -461.672713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.672713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.984362 (E_RNA) where: Base-Base interactions energy: -338.046 where: short stacking energy: -116.724 Base-Backbone interact. energy: 1.076 local terms energy: -128.014413 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -432.591468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.591468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.052112 (E_RNA) where: Base-Base interactions energy: -324.165 where: short stacking energy: -106.161 Base-Backbone interact. energy: 1.336 local terms energy: -112.222916 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 2.461 (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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -425.639282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.639282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.290851 (E_RNA) where: Base-Base interactions energy: -309.753 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.327 local terms energy: -124.313124 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -410.980565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.980565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.802685 (E_RNA) where: Base-Base interactions energy: -315.209 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.443 local terms energy: -107.150259 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 11.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -529.725056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.725056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.152351 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -137.537 Base-Backbone interact. energy: -0.427 local terms energy: -137.496426 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -515.573581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.573581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.555442 (E_RNA) where: Base-Base interactions energy: -377.635 where: short stacking energy: -123.868 Base-Backbone interact. energy: -0.076 local terms energy: -140.603937 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -497.375697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.375697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.449352 (E_RNA) where: Base-Base interactions energy: -379.430 where: short stacking energy: -132.360 Base-Backbone interact. energy: -0.466 local terms energy: -128.553199 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 11.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -473.459086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.459086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.240676 (E_RNA) where: Base-Base interactions energy: -342.882 where: short stacking energy: -124.238 Base-Backbone interact. energy: -1.416 local terms energy: -138.942856 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -486.014799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.014799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.001503 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -119.402 Base-Backbone interact. energy: 0.920 local terms energy: -135.568351 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 6.987 (S_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: 26 Temperature: 1.150000 Total energy: -448.556864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.556864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.467284 (E_RNA) where: Base-Base interactions energy: -333.377 where: short stacking energy: -118.458 Base-Backbone interact. energy: -1.570 local terms energy: -121.520354 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 7.910 (S_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: 26 Temperature: 1.200000 Total energy: -458.957538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.957538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.379904 (E_RNA) where: Base-Base interactions energy: -326.703 where: short stacking energy: -109.319 Base-Backbone interact. energy: -0.040 local terms energy: -137.637236 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -424.589663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.589663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.132921 (E_RNA) where: Base-Base interactions energy: -320.597 where: short stacking energy: -106.174 Base-Backbone interact. energy: 1.082 local terms energy: -109.618032 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 4.543 (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: 26 Temperature: 1.300000 Total energy: -443.574547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.574547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.698656 (E_RNA) where: Base-Base interactions energy: -328.337 where: short stacking energy: -113.470 Base-Backbone interact. energy: -0.026 local terms energy: -123.123968 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -410.705544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.705544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.349460 (E_RNA) where: Base-Base interactions energy: -319.727 where: short stacking energy: -108.782 Base-Backbone interact. energy: 2.038 local terms energy: -105.997984 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -539.224415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.224415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.174554 (E_RNA) where: Base-Base interactions energy: -400.711 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.382 local terms energy: -141.081505 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -525.827841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.827841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.719637 (E_RNA) where: Base-Base interactions energy: -394.220 where: short stacking energy: -141.346 Base-Backbone interact. energy: 0.971 local terms energy: -135.663913 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -521.325446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.325446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.009994 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.633 local terms energy: -152.416362 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 14.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -480.536188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.536188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.332610 (E_RNA) where: Base-Base interactions energy: -351.754 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.584 local terms energy: -135.994116 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -489.540933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.540933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.972766 (E_RNA) where: Base-Base interactions energy: -355.220 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.051 local terms energy: -135.702391 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 1.432 (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: 27 Temperature: 1.150000 Total energy: -475.356596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.229623 (E_RNA) where: Base-Base interactions energy: -340.434 where: short stacking energy: -125.963 Base-Backbone interact. energy: -0.284 local terms energy: -136.511589 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -430.308597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.308597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.652135 (E_RNA) where: Base-Base interactions energy: -327.788 where: short stacking energy: -102.656 Base-Backbone interact. energy: 0.265 local terms energy: -104.128657 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -25.515 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: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -427.708977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.708977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.494427 (E_RNA) where: Base-Base interactions energy: -312.670 where: short stacking energy: -95.804 Base-Backbone interact. energy: -0.474 local terms energy: -118.350866 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -28.248 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: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -450.797815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.797815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.677736 (E_RNA) where: Base-Base interactions energy: -325.215 where: short stacking energy: -118.698 Base-Backbone interact. energy: -0.092 local terms energy: -133.410118 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -434.858506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.858506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.744114 (E_RNA) where: Base-Base interactions energy: -333.112 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.087 local terms energy: -110.544745 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 8.886 (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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -547.165447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.165447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905427 (E_RNA) where: Base-Base interactions energy: -396.735 where: short stacking energy: -143.345 Base-Backbone interact. energy: -1.266 local terms energy: -150.905189 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -538.796394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.796394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.100885 (E_RNA) where: Base-Base interactions energy: -397.971 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.935 local terms energy: -141.194167 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -497.780892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.780892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.189279 (E_RNA) where: Base-Base interactions energy: -388.928 where: short stacking energy: -131.996 Base-Backbone interact. energy: 0.556 local terms energy: -122.816921 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 13.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -471.613182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.613182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.408331 (E_RNA) where: Base-Base interactions energy: -353.053 where: short stacking energy: -126.174 Base-Backbone interact. energy: 0.108 local terms energy: -124.463543 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -32.200 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -484.430109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.430109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.990738 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.036 local terms energy: -127.802466 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -487.533260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.533260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.690929 (E_RNA) where: Base-Base interactions energy: -364.721 where: short stacking energy: -128.044 Base-Backbone interact. energy: -0.824 local terms energy: -127.146249 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -432.706631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.706631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.878283 (E_RNA) where: Base-Base interactions energy: -313.127 where: short stacking energy: -113.774 Base-Backbone interact. energy: -0.244 local terms energy: -125.507278 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -435.268045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.268045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.055140 (E_RNA) where: Base-Base interactions energy: -316.022 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.030 local terms energy: -124.002797 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -444.766883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.766883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.427066 (E_RNA) where: Base-Base interactions energy: -329.144 where: short stacking energy: -114.629 Base-Backbone interact. energy: 4.209 local terms energy: -127.491083 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -409.430691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.430691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.961951 (E_RNA) where: Base-Base interactions energy: -296.194 where: short stacking energy: -97.704 Base-Backbone interact. energy: 0.087 local terms energy: -119.855417 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 6.531 (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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -549.257895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.257895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141958 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.004 local terms energy: -151.148998 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -525.266230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.266230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.925803 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -140.275 Base-Backbone interact. energy: -1.131 local terms energy: -141.934015 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 1.660 (S_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: 29 Temperature: 1.000000 Total energy: -494.705146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.705146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.464117 (E_RNA) where: Base-Base interactions energy: -365.218 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.002 local terms energy: -137.244674 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -494.575619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.575619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789880 (E_RNA) where: Base-Base interactions energy: -361.959 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.157 local terms energy: -136.674097 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -470.005170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.005170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.908840 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.377 local terms energy: -120.886685 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 7.904 (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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -488.516009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.516009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.979122 (E_RNA) where: Base-Base interactions energy: -361.982 where: short stacking energy: -137.884 Base-Backbone interact. energy: 2.098 local terms energy: -137.095764 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 8.463 (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: 29 Temperature: 1.200000 Total energy: -435.309949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.309949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.880122 (E_RNA) where: Base-Base interactions energy: -308.526 where: short stacking energy: -111.481 Base-Backbone interact. energy: 2.000 local terms energy: -134.354446 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 5.570 (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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -477.143577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.143577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.427588 (E_RNA) where: Base-Base interactions energy: -346.966 where: short stacking energy: -130.140 Base-Backbone interact. energy: 0.014 local terms energy: -134.476228 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 4.284 (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: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -418.509579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.509579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.085728 (E_RNA) where: Base-Base interactions energy: -315.697 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.436 local terms energy: -109.952611 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 7.576 (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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -418.012452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.012452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.237233 (E_RNA) where: Base-Base interactions energy: -302.961 where: short stacking energy: -113.801 Base-Backbone interact. energy: -1.012 local terms energy: -120.265168 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -538.337485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.337485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.731128 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.077 local terms energy: -144.786073 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -528.384165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.384165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.081978 (E_RNA) where: Base-Base interactions energy: -390.006 where: short stacking energy: -137.138 Base-Backbone interact. energy: 0.259 local terms energy: -140.334805 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -490.515785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.515785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.142094 (E_RNA) where: Base-Base interactions energy: -358.921 where: short stacking energy: -129.453 Base-Backbone interact. energy: 0.063 local terms energy: -134.284394 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -485.849582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.849582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.328158 (E_RNA) where: Base-Base interactions energy: -375.020 where: short stacking energy: -135.856 Base-Backbone interact. energy: -0.199 local terms energy: -125.108806 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 14.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -522.582346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.582346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.170665 (E_RNA) where: Base-Base interactions energy: -385.051 where: short stacking energy: -148.826 Base-Backbone interact. energy: 0.450 local terms energy: -141.570133 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -37.207 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: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -454.088687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.088687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.177825 (E_RNA) where: Base-Base interactions energy: -342.837 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.428 local terms energy: -118.912747 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -482.387658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.387658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.234382 (E_RNA) where: Base-Base interactions energy: -352.136 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.003 local terms energy: -134.095231 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -433.602206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.118910 (E_RNA) where: Base-Base interactions energy: -322.275 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.453 local terms energy: -115.391608 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 4.517 (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: 30 Temperature: 1.300000 Total energy: -422.107091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.107091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.514529 (E_RNA) where: Base-Base interactions energy: -315.995 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.370 local terms energy: -112.149525 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -445.446744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.446744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.649097 (E_RNA) where: Base-Base interactions energy: -334.158 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.010 local terms energy: -115.480625 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 4.202 (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: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -541.607804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.607804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.488854 (E_RNA) where: Base-Base interactions energy: -398.844 where: short stacking energy: -145.299 Base-Backbone interact. energy: 0.830 local terms energy: -145.475185 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 1.881 (S_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: 31 Temperature: 0.950000 Total energy: -544.207677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.207677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.384077 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -133.423 Base-Backbone interact. energy: -0.262 local terms energy: -151.522424 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -35.897 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -498.350902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.350902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.293856 (E_RNA) where: Base-Base interactions energy: -365.188 where: short stacking energy: -125.985 Base-Backbone interact. energy: 0.802 local terms energy: -136.907734 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -531.078735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.078735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.929666 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.082 local terms energy: -138.456453 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -37.272 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -479.741640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.741640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.558025 (E_RNA) where: Base-Base interactions energy: -343.922 where: short stacking energy: -121.928 Base-Backbone interact. energy: 1.372 local terms energy: -142.008480 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -506.679558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.679558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.025229 (E_RNA) where: Base-Base interactions energy: -372.384 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.173 local terms energy: -135.469089 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -438.261606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.261606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.245192 (E_RNA) where: Base-Base interactions energy: -314.889 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.792 local terms energy: -130.652184 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -434.203231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.203231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.674005 (E_RNA) where: Base-Base interactions energy: -323.261 where: short stacking energy: -115.914 Base-Backbone interact. energy: -0.285 local terms energy: -115.127826 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 4.471 (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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -418.135869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.135869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.253107 (E_RNA) where: Base-Base interactions energy: -314.551 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.660 local terms energy: -112.041956 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 9.117 (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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -409.015966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.015966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.444554 (E_RNA) where: Base-Base interactions energy: -301.114 where: short stacking energy: -114.400 Base-Backbone interact. energy: 2.766 local terms energy: -120.096326 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 9.429 (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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -536.509194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.509194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.152935 (E_RNA) where: Base-Base interactions energy: -402.060 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.192 local terms energy: -135.054273 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -536.938083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.938083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.402256 (E_RNA) where: Base-Base interactions energy: -393.268 where: short stacking energy: -141.865 Base-Backbone interact. energy: 0.513 local terms energy: -148.376842 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -546.041028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.041028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.343432 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -149.325 Base-Backbone interact. energy: -1.681 local terms energy: -143.763798 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 2.302 (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: 32 Temperature: 1.050000 Total energy: -484.996302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.996302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.430172 (E_RNA) where: Base-Base interactions energy: -362.058 where: short stacking energy: -129.029 Base-Backbone interact. energy: 4.582 local terms energy: -132.953848 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -32.699 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: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -520.549522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.549522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741059 (E_RNA) where: Base-Base interactions energy: -379.725 where: short stacking energy: -134.826 Base-Backbone interact. energy: -0.005 local terms energy: -143.011953 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -483.455511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.455511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.189441 (E_RNA) where: Base-Base interactions energy: -360.513 where: short stacking energy: -131.848 Base-Backbone interact. energy: 4.260 local terms energy: -128.937025 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -443.947006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.947006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.843393 (E_RNA) where: Base-Base interactions energy: -327.971 where: short stacking energy: -113.822 Base-Backbone interact. energy: 0.329 local terms energy: -121.201581 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -451.705514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.705514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.353987 (E_RNA) where: Base-Base interactions energy: -318.031 where: short stacking energy: -111.575 Base-Backbone interact. energy: -1.162 local terms energy: -140.160894 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 7.648 (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: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -432.663039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.663039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.792624 (E_RNA) where: Base-Base interactions energy: -311.192 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.175 local terms energy: -128.425086 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -32.926 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: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -416.906984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.906984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.776958 (E_RNA) where: Base-Base interactions energy: -317.947 where: short stacking energy: -110.665 Base-Backbone interact. energy: -0.208 local terms energy: -102.622824 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -528.965927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.965927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364749 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.144 local terms energy: -142.716684 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -551.006228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.006228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.062840 (E_RNA) where: Base-Base interactions energy: -401.146 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.091 local terms energy: -151.825489 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -532.464435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854895 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -136.500 Base-Backbone interact. energy: -0.387 local terms energy: -143.089596 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -527.499245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.499245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.760679 (E_RNA) where: Base-Base interactions energy: -390.624 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.458 local terms energy: -137.678482 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 1.261 (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: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -485.270661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.270661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753933 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -123.068 Base-Backbone interact. energy: -1.294 local terms energy: -126.951071 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -481.391970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.391970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.821442 (E_RNA) where: Base-Base interactions energy: -355.774 where: short stacking energy: -135.745 Base-Backbone interact. energy: 2.941 local terms energy: -135.988884 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 7.429 (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: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -445.252497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.252497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.378077 (E_RNA) where: Base-Base interactions energy: -336.372 where: short stacking energy: -112.755 Base-Backbone interact. energy: 2.230 local terms energy: -116.236496 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -461.920201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.920201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.171629 (E_RNA) where: Base-Base interactions energy: -349.945 where: short stacking energy: -129.836 Base-Backbone interact. energy: 0.122 local terms energy: -115.348613 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -425.565577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.565577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.521440 (E_RNA) where: Base-Base interactions energy: -325.581 where: short stacking energy: -118.375 Base-Backbone interact. energy: -1.611 local terms energy: -108.412481 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 9.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -430.204093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.204093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.928983 (E_RNA) where: Base-Base interactions energy: -315.662 where: short stacking energy: -110.070 Base-Backbone interact. energy: 0.334 local terms energy: -119.601133 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -30.585 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -557.459687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002742 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -152.055 Base-Backbone interact. energy: 0.815 local terms energy: -151.754444 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -41.017 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -526.838146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.838146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.275477 (E_RNA) where: Base-Base interactions energy: -393.285 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.231 local terms energy: -136.759717 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -529.526012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.526012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.364365 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -132.048 Base-Backbone interact. energy: -1.627 local terms energy: -140.036902 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -526.674946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.674946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.990911 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -143.850 Base-Backbone interact. energy: 0.974 local terms energy: -135.377904 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -505.090642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.090642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.213166 (E_RNA) where: Base-Base interactions energy: -379.190 where: short stacking energy: -134.487 Base-Backbone interact. energy: 2.433 local terms energy: -134.455913 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -477.883154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.883154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.100112 (E_RNA) where: Base-Base interactions energy: -356.620 where: short stacking energy: -129.923 Base-Backbone interact. energy: -0.102 local terms energy: -127.377818 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 6.217 (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: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -483.162878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.162878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.157955 (E_RNA) where: Base-Base interactions energy: -358.633 where: short stacking energy: -130.994 Base-Backbone interact. energy: 0.950 local terms energy: -134.474789 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -433.988967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.988967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.240304 (E_RNA) where: Base-Base interactions energy: -314.893 where: short stacking energy: -109.950 Base-Backbone interact. energy: -2.790 local terms energy: -124.556899 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -435.545011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.545011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.299305 (E_RNA) where: Base-Base interactions energy: -320.095 where: short stacking energy: -114.724 Base-Backbone interact. energy: -0.176 local terms energy: -126.028776 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 10.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -418.190408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.190408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.757494 (E_RNA) where: Base-Base interactions energy: -306.168 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.669 local terms energy: -127.126922 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 12.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -575.708339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972359 (E_RNA) where: Base-Base interactions energy: -421.210 where: short stacking energy: -151.854 Base-Backbone interact. energy: -1.594 local terms energy: -153.167743 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -39.629 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -534.196677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.196677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.427779 (E_RNA) where: Base-Base interactions energy: -392.613 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.570 local terms energy: -143.244911 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -518.565227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.565227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.627671 (E_RNA) where: Base-Base interactions energy: -385.115 where: short stacking energy: -147.152 Base-Backbone interact. energy: 1.908 local terms energy: -140.420959 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -527.883056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.883056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.685656 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -140.496 Base-Backbone interact. energy: -0.017 local terms energy: -137.651196 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -500.519788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.519788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.123901 (E_RNA) where: Base-Base interactions energy: -370.984 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.292 local terms energy: -134.848196 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -495.813897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.813897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.687798 (E_RNA) where: Base-Base interactions energy: -374.670 where: short stacking energy: -133.525 Base-Backbone interact. energy: 0.789 local terms energy: -127.806738 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -460.471822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.471822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.847141 (E_RNA) where: Base-Base interactions energy: -335.222 where: short stacking energy: -123.535 Base-Backbone interact. energy: -0.771 local terms energy: -133.854206 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -442.755928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.755928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.622147 (E_RNA) where: Base-Base interactions energy: -325.829 where: short stacking energy: -114.325 Base-Backbone interact. energy: -0.643 local terms energy: -121.150271 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -31.829 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: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -426.256982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.256982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.958748 (E_RNA) where: Base-Base interactions energy: -310.327 where: short stacking energy: -111.387 Base-Backbone interact. energy: -0.138 local terms energy: -121.494069 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 5.702 (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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -419.258681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.258681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.018167 (E_RNA) where: Base-Base interactions energy: -317.005 where: short stacking energy: -114.458 Base-Backbone interact. energy: -0.895 local terms energy: -109.118095 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -570.870600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.402452 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.912 local terms energy: -154.316110 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -552.201070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.201070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.025724 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -146.655 Base-Backbone interact. energy: -1.368 local terms energy: -147.095543 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -534.379628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.379628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.953579 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -139.264 Base-Backbone interact. energy: 0.880 local terms energy: -139.867924 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -38.102 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -507.054388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.054388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.523454 (E_RNA) where: Base-Base interactions energy: -374.853 where: short stacking energy: -133.369 Base-Backbone interact. energy: -0.690 local terms energy: -135.980624 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -484.753130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.753130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.527980 (E_RNA) where: Base-Base interactions energy: -349.712 where: short stacking energy: -126.075 Base-Backbone interact. energy: -0.662 local terms energy: -143.153808 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -488.584646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.584646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.040095 (E_RNA) where: Base-Base interactions energy: -363.311 where: short stacking energy: -139.727 Base-Backbone interact. energy: 0.737 local terms energy: -132.466224 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 6.455 (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: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -448.047523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.047523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.948132 (E_RNA) where: Base-Base interactions energy: -339.314 where: short stacking energy: -122.222 Base-Backbone interact. energy: 4.993 local terms energy: -118.626810 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -447.538306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.538306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.348672 (E_RNA) where: Base-Base interactions energy: -345.820 where: short stacking energy: -120.977 Base-Backbone interact. energy: -2.476 local terms energy: -108.052589 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -423.593766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.593766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.598977 (E_RNA) where: Base-Base interactions energy: -310.925 where: short stacking energy: -119.447 Base-Backbone interact. energy: 2.147 local terms energy: -126.821053 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 12.005 (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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -407.452512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.452512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.455945 (E_RNA) where: Base-Base interactions energy: -316.262 where: short stacking energy: -115.314 Base-Backbone interact. energy: 1.253 local terms energy: -99.446910 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -576.198029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.198029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.267014 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -153.286 Base-Backbone interact. energy: -1.588 local terms energy: -152.424492 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -545.425016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.982633 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.184 local terms energy: -144.599033 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -545.256168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.256168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661676 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.463 local terms energy: -149.488803 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -508.488443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.488443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.267020 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -129.874 Base-Backbone interact. energy: -0.494 local terms energy: -144.287335 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -500.908442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.908442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.268804 (E_RNA) where: Base-Base interactions energy: -360.191 where: short stacking energy: -132.984 Base-Backbone interact. energy: -0.279 local terms energy: -146.600663 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -468.997718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.997718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.361144 (E_RNA) where: Base-Base interactions energy: -352.418 where: short stacking energy: -121.878 Base-Backbone interact. energy: -0.444 local terms energy: -121.499999 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 5.363 (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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -449.340380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.340380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.060618 (E_RNA) where: Base-Base interactions energy: -321.481 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.799 local terms energy: -132.780615 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 5.720 (S_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: 37 Temperature: 1.250000 Total energy: -448.970492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.970492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.584489 (E_RNA) where: Base-Base interactions energy: -335.064 where: short stacking energy: -118.538 Base-Backbone interact. energy: -0.296 local terms energy: -119.225241 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 5.614 (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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -458.975233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.975233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.741815 (E_RNA) where: Base-Base interactions energy: -335.709 where: short stacking energy: -126.030 Base-Backbone interact. energy: -1.291 local terms energy: -127.741465 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -398.787390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.787390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.510487 (E_RNA) where: Base-Base interactions energy: -298.593 where: short stacking energy: -100.353 Base-Backbone interact. energy: -0.208 local terms energy: -110.709724 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -561.873809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.873809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.716148 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.992 local terms energy: -151.819403 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -571.760808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324583 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -146.949 Base-Backbone interact. energy: 1.045 local terms energy: -158.283118 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -40.532 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -519.782481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.782481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.696025 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.242 local terms energy: -143.672904 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -533.971833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.971833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.264114 (E_RNA) where: Base-Base interactions energy: -393.147 where: short stacking energy: -137.668 Base-Backbone interact. energy: -1.130 local terms energy: -140.987717 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 1.292 (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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -464.752569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.752569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.729971 (E_RNA) where: Base-Base interactions energy: -336.957 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.415 local terms energy: -133.357833 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 5.977 (S_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: 38 Temperature: 1.150000 Total energy: -485.666688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.666688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.566938 (E_RNA) where: Base-Base interactions energy: -355.087 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.007 local terms energy: -135.472439 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -455.811920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.811920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.208069 (E_RNA) where: Base-Base interactions energy: -341.357 where: short stacking energy: -113.408 Base-Backbone interact. energy: -0.184 local terms energy: -115.667445 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -442.134928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.134928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.349494 (E_RNA) where: Base-Base interactions energy: -315.383 where: short stacking energy: -124.017 Base-Backbone interact. energy: 1.972 local terms energy: -138.938400 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -475.291229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.291229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.954812 (E_RNA) where: Base-Base interactions energy: -349.336 where: short stacking energy: -125.764 Base-Backbone interact. energy: 0.881 local terms energy: -132.499313 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 5.664 (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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -385.196986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.196986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.794674 (E_RNA) where: Base-Base interactions energy: -290.527 where: short stacking energy: -109.938 Base-Backbone interact. energy: -0.159 local terms energy: -104.108796 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 9.598 (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: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -556.458453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.458453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.417633 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -146.128 Base-Backbone interact. energy: -1.373 local terms energy: -154.513107 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -556.036651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.602798 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -152.655 Base-Backbone interact. energy: -1.004 local terms energy: -145.604741 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -41.952 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -521.133380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.133380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.966506 (E_RNA) where: Base-Base interactions energy: -377.599 where: short stacking energy: -135.914 Base-Backbone interact. energy: -0.911 local terms energy: -144.456101 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -530.593274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.593274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.660719 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -140.362 Base-Backbone interact. energy: -0.802 local terms energy: -130.809301 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -38.569 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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -480.494120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.494120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.866846 (E_RNA) where: Base-Base interactions energy: -358.807 where: short stacking energy: -119.721 Base-Backbone interact. energy: -0.013 local terms energy: -131.047039 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 9.373 (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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -488.613144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.613144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.947719 (E_RNA) where: Base-Base interactions energy: -354.529 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.121 local terms energy: -139.298086 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -477.167295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.167295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.687913 (E_RNA) where: Base-Base interactions energy: -342.059 where: short stacking energy: -127.561 Base-Backbone interact. energy: -0.443 local terms energy: -137.185453 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -32.911 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -471.269556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.269556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.115052 (E_RNA) where: Base-Base interactions energy: -337.397 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.682 local terms energy: -138.036192 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 4.845 (S_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: 39 Temperature: 1.300000 Total energy: -434.876040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.876040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.395545 (E_RNA) where: Base-Base interactions energy: -315.413 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.119 local terms energy: -123.864044 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -381.799004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.799004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.913563 (E_RNA) where: Base-Base interactions energy: -294.922 where: short stacking energy: -100.704 Base-Backbone interact. energy: 0.567 local terms energy: -93.558306 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -557.581530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.125761 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.085 local terms energy: -145.555304 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -41.160 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -557.942608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.183837 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.260 local terms energy: -135.663191 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -41.535 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: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -513.578889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.578889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.819336 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.535 local terms energy: -124.401286 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -32.844 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: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -540.121023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660973 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -138.297 Base-Backbone interact. energy: 1.985 local terms energy: -144.453238 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -39.522 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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -503.901878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.901878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.431769 (E_RNA) where: Base-Base interactions energy: -375.038 where: short stacking energy: -138.648 Base-Backbone interact. energy: 0.699 local terms energy: -137.092743 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -486.286608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.286608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.899812 (E_RNA) where: Base-Base interactions energy: -356.925 where: short stacking energy: -134.660 Base-Backbone interact. energy: 2.179 local terms energy: -137.153793 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -469.423573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.423573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.054605 (E_RNA) where: Base-Base interactions energy: -354.088 where: short stacking energy: -125.803 Base-Backbone interact. energy: -0.278 local terms energy: -122.642617 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -452.784967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.784967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.329152 (E_RNA) where: Base-Base interactions energy: -345.705 where: short stacking energy: -119.492 Base-Backbone interact. energy: 0.195 local terms energy: -111.819089 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 4.544 (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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -420.339072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.339072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.936957 (E_RNA) where: Base-Base interactions energy: -309.064 where: short stacking energy: -110.580 Base-Backbone interact. energy: 2.911 local terms energy: -122.783953 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -425.247726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.247726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.185227 (E_RNA) where: Base-Base interactions energy: -321.650 where: short stacking energy: -125.445 Base-Backbone interact. energy: -0.443 local terms energy: -114.091488 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 10.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -559.471991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.471991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.790838 (E_RNA) where: Base-Base interactions energy: -409.618 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.748 local terms energy: -149.424206 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -38.797 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -565.967633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.270667 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -159.612 Base-Backbone interact. energy: 0.729 local terms energy: -143.839577 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -522.592968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.592968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.906267 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -136.173 Base-Backbone interact. energy: -1.277 local terms energy: -147.300345 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -508.999944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.999944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.778315 (E_RNA) where: Base-Base interactions energy: -381.594 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.054 local terms energy: -132.130426 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -531.457400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.457400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.998104 (E_RNA) where: Base-Base interactions energy: -397.185 where: short stacking energy: -139.527 Base-Backbone interact. energy: -1.035 local terms energy: -135.777805 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -487.142307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.142307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.804025 (E_RNA) where: Base-Base interactions energy: -360.144 where: short stacking energy: -134.405 Base-Backbone interact. energy: -0.548 local terms energy: -129.112109 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -37.143 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -475.536994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.536994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.987597 (E_RNA) where: Base-Base interactions energy: -341.384 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.100 local terms energy: -138.504404 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 4.451 (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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -444.006197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.006197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411040 (E_RNA) where: Base-Base interactions energy: -320.500 where: short stacking energy: -118.956 Base-Backbone interact. energy: 2.343 local terms energy: -135.254530 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -456.633464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.633464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.986502 (E_RNA) where: Base-Base interactions energy: -339.002 where: short stacking energy: -124.215 Base-Backbone interact. energy: -0.113 local terms energy: -119.871741 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 2.353 (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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -403.832700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.832700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.615687 (E_RNA) where: Base-Base interactions energy: -311.624 where: short stacking energy: -109.539 Base-Backbone interact. energy: -0.327 local terms energy: -102.664450 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -574.326294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.326294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448982 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -157.837 Base-Backbone interact. energy: 1.985 local terms energy: -150.803486 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -548.454088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.454088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.131852 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -142.993 Base-Backbone interact. energy: 0.098 local terms energy: -155.161639 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -521.913836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.913836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.758729 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.221 local terms energy: -134.513071 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 8.845 (S_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: -507.297403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.579686 (E_RNA) where: Base-Base interactions energy: -375.380 where: short stacking energy: -124.826 Base-Backbone interact. energy: 1.456 local terms energy: -135.655593 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -514.243723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.243723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.693793 (E_RNA) where: Base-Base interactions energy: -369.113 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.946 local terms energy: -145.634161 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -42.684 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: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -506.571513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.571513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.297939 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -134.023 Base-Backbone interact. energy: -1.382 local terms energy: -121.185622 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -481.977700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.977700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.484700 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -125.523 Base-Backbone interact. energy: 6.983 local terms energy: -138.126992 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -436.666609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.666609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.774824 (E_RNA) where: Base-Base interactions energy: -320.657 where: short stacking energy: -113.267 Base-Backbone interact. energy: 0.196 local terms energy: -125.314146 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 9.108 (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: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -461.419768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.419768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.139685 (E_RNA) where: Base-Base interactions energy: -342.841 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.502 local terms energy: -123.796801 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -404.595697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.595697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.765959 (E_RNA) where: Base-Base interactions energy: -296.956 where: short stacking energy: -98.000 Base-Backbone interact. energy: 0.656 local terms energy: -113.465751 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -569.567473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417010 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -157.170 Base-Backbone interact. energy: 0.071 local terms energy: -155.166580 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -42.712 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -546.068659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.068659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872155 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -148.542 Base-Backbone interact. energy: 2.995 local terms energy: -144.685249 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -512.289842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.289842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015850 (E_RNA) where: Base-Base interactions energy: -385.023 where: short stacking energy: -134.791 Base-Backbone interact. energy: 1.870 local terms energy: -137.863390 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -36.527 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -512.526428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.526428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.807112 (E_RNA) where: Base-Base interactions energy: -371.925 where: short stacking energy: -134.835 Base-Backbone interact. energy: -1.826 local terms energy: -140.056182 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -41.566 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -507.609028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.609028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416953 (E_RNA) where: Base-Base interactions energy: -375.132 where: short stacking energy: -135.928 Base-Backbone interact. energy: 0.206 local terms energy: -138.490272 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -512.933128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.933128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.390307 (E_RNA) where: Base-Base interactions energy: -386.380 where: short stacking energy: -136.519 Base-Backbone interact. energy: 0.288 local terms energy: -128.298913 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -466.845404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.845404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.665014 (E_RNA) where: Base-Base interactions energy: -337.746 where: short stacking energy: -127.191 Base-Backbone interact. energy: 0.135 local terms energy: -136.053999 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -484.119733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.119733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.323590 (E_RNA) where: Base-Base interactions energy: -344.626 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.310 local terms energy: -140.386986 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -417.744606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.744606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.120842 (E_RNA) where: Base-Base interactions energy: -322.827 where: short stacking energy: -114.473 Base-Backbone interact. energy: 1.772 local terms energy: -103.066382 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -435.309915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.309915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.165468 (E_RNA) where: Base-Base interactions energy: -309.976 where: short stacking energy: -115.343 Base-Backbone interact. energy: -0.130 local terms energy: -131.058802 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -574.613472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.754610 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -151.975 Base-Backbone interact. energy: 0.675 local terms energy: -162.616965 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -42.689 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -545.732781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.732781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425193 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -142.135 Base-Backbone interact. energy: 0.132 local terms energy: -151.123974 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -538.403889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.403889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693465 (E_RNA) where: Base-Base interactions energy: -391.229 where: short stacking energy: -144.424 Base-Backbone interact. energy: 0.491 local terms energy: -147.955990 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -508.024579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.024579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.493688 (E_RNA) where: Base-Base interactions energy: -362.563 where: short stacking energy: -126.628 Base-Backbone interact. energy: -0.557 local terms energy: -148.373687 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -36.650 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: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -523.820282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.820282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.764165 (E_RNA) where: Base-Base interactions energy: -384.926 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.186 local terms energy: -142.161959 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -493.928197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.928197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.602855 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -134.025 Base-Backbone interact. energy: 0.754 local terms energy: -136.174518 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -499.134946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.134946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.529239 (E_RNA) where: Base-Base interactions energy: -368.418 where: short stacking energy: -128.279 Base-Backbone interact. energy: 0.696 local terms energy: -131.807290 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -37.451 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: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -483.915586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.915586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.727160 (E_RNA) where: Base-Base interactions energy: -359.769 where: short stacking energy: -130.680 Base-Backbone interact. energy: -0.307 local terms energy: -128.651648 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -424.666974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.666974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.470590 (E_RNA) where: Base-Base interactions energy: -309.680 where: short stacking energy: -102.639 Base-Backbone interact. energy: -1.371 local terms energy: -123.420345 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 9.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -401.005096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.005096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.322801 (E_RNA) where: Base-Base interactions energy: -301.357 where: short stacking energy: -106.242 Base-Backbone interact. energy: 0.505 local terms energy: -110.471394 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 10.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -567.098604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.098604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.450374 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -151.759 Base-Backbone interact. energy: -1.533 local terms energy: -143.268717 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -546.746289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.780075 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -152.950 Base-Backbone interact. energy: 3.757 local terms energy: -152.279886 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 2.034 (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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -529.861882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.861882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.604560 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.048 local terms energy: -132.916707 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -544.485881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.485881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.071293 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -145.412 Base-Backbone interact. energy: -1.784 local terms energy: -144.107332 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -40.493 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -503.387793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.387793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077175 (E_RNA) where: Base-Base interactions energy: -359.338 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.020 local terms energy: -146.718662 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 2.689 (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: 45 Temperature: 1.150000 Total energy: -484.752914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.752914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.774193 (E_RNA) where: Base-Base interactions energy: -356.155 where: short stacking energy: -129.348 Base-Backbone interact. energy: -0.745 local terms energy: -132.874451 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -485.969895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.969895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.684636 (E_RNA) where: Base-Base interactions energy: -361.479 where: short stacking energy: -128.106 Base-Backbone interact. energy: -0.833 local terms energy: -126.372621 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -475.171653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.171653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.706496 (E_RNA) where: Base-Base interactions energy: -356.625 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.022 local terms energy: -121.058865 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 2.535 (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: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -433.124411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.124411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.619997 (E_RNA) where: Base-Base interactions energy: -326.306 where: short stacking energy: -116.105 Base-Backbone interact. energy: -1.567 local terms energy: -112.747400 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -407.311113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.311113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.190440 (E_RNA) where: Base-Base interactions energy: -298.966 where: short stacking energy: -106.266 Base-Backbone interact. energy: -1.215 local terms energy: -114.010098 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -570.587885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.055286 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.732 local terms energy: -153.388315 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -535.841603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.841603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759988 (E_RNA) where: Base-Base interactions energy: -385.070 where: short stacking energy: -143.118 Base-Backbone interact. energy: -1.086 local terms energy: -152.604005 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -41.578 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: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -549.406827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.406827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517647 (E_RNA) where: Base-Base interactions energy: -405.279 where: short stacking energy: -143.732 Base-Backbone interact. energy: -1.360 local terms energy: -143.877973 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -39.280 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -515.251890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.251890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.691199 (E_RNA) where: Base-Base interactions energy: -376.769 where: short stacking energy: -146.088 Base-Backbone interact. energy: 1.846 local terms energy: -142.767647 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -513.328072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.328072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.877602 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -132.245 Base-Backbone interact. energy: -0.529 local terms energy: -136.504547 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -499.497037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.497037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.314598 (E_RNA) where: Base-Base interactions energy: -368.689 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.416 local terms energy: -131.209305 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -36.975 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -496.682342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789863 (E_RNA) where: Base-Base interactions energy: -366.679 where: short stacking energy: -130.591 Base-Backbone interact. energy: -1.111 local terms energy: -130.999875 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -470.041666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.041666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.296557 (E_RNA) where: Base-Base interactions energy: -348.651 where: short stacking energy: -132.598 Base-Backbone interact. energy: -0.097 local terms energy: -125.548275 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -432.914073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.914073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.146797 (E_RNA) where: Base-Base interactions energy: -326.578 where: short stacking energy: -116.960 Base-Backbone interact. energy: -0.887 local terms energy: -110.682331 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -36.467 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -407.843187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.843187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.540548 (E_RNA) where: Base-Base interactions energy: -313.510 where: short stacking energy: -118.611 Base-Backbone interact. energy: -0.047 local terms energy: -98.983895 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -563.260864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.260864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.777160 (E_RNA) where: Base-Base interactions energy: -416.229 where: short stacking energy: -155.099 Base-Backbone interact. energy: 1.990 local terms energy: -149.538540 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -548.827521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.827521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.314073 (E_RNA) where: Base-Base interactions energy: -394.921 where: short stacking energy: -141.116 Base-Backbone interact. energy: -1.159 local terms energy: -154.233827 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -541.045311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.045311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041141 (E_RNA) where: Base-Base interactions energy: -396.376 where: short stacking energy: -144.668 Base-Backbone interact. energy: 0.410 local terms energy: -146.074846 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -39.418 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -536.433118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.433118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.365605 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.729 local terms energy: -149.078551 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -42.380 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -516.260492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.260492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.777879 (E_RNA) where: Base-Base interactions energy: -374.161 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.676 local terms energy: -142.941200 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -40.525 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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -502.480482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.480482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.125619 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.564 local terms energy: -129.930732 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -36.925 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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -488.580845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.580845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.568997 (E_RNA) where: Base-Base interactions energy: -358.721 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.430 local terms energy: -134.418626 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -461.829029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.829029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.335645 (E_RNA) where: Base-Base interactions energy: -339.222 where: short stacking energy: -121.110 Base-Backbone interact. energy: 0.244 local terms energy: -126.357473 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -433.569757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.569757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.872295 (E_RNA) where: Base-Base interactions energy: -327.310 where: short stacking energy: -116.448 Base-Backbone interact. energy: 0.287 local terms energy: -112.848893 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -398.568896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.568896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.927912 (E_RNA) where: Base-Base interactions energy: -290.090 where: short stacking energy: -100.163 Base-Backbone interact. energy: -1.471 local terms energy: -115.366643 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -561.434852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684569 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -149.817 Base-Backbone interact. energy: -1.552 local terms energy: -153.383343 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -569.140841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.140841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.269251 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -147.517 Base-Backbone interact. energy: 0.189 local terms energy: -156.191623 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -43.445 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -544.339352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.339352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.718078 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -148.390 Base-Backbone interact. energy: -1.676 local terms energy: -138.930792 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -532.497197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.497197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.758278 (E_RNA) where: Base-Base interactions energy: -383.934 where: short stacking energy: -138.491 Base-Backbone interact. energy: 0.299 local terms energy: -150.123589 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 1.261 (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: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -496.577264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.577264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.487709 (E_RNA) where: Base-Base interactions energy: -371.511 where: short stacking energy: -141.285 Base-Backbone interact. energy: 1.237 local terms energy: -129.214032 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -499.040739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.040739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.385910 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.713 local terms energy: -122.594365 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -39.629 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -498.118754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.118754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.403100 (E_RNA) where: Base-Base interactions energy: -382.065 where: short stacking energy: -138.909 Base-Backbone interact. energy: 1.604 local terms energy: -120.942641 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -482.416171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.416171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.354436 (E_RNA) where: Base-Base interactions energy: -362.558 where: short stacking energy: -132.909 Base-Backbone interact. energy: -0.912 local terms energy: -121.884173 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -451.258538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.258538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.687962 (E_RNA) where: Base-Base interactions energy: -332.659 where: short stacking energy: -123.986 Base-Backbone interact. energy: -0.202 local terms energy: -122.826953 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -399.756264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.756264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.706324 (E_RNA) where: Base-Base interactions energy: -307.206 where: short stacking energy: -112.081 Base-Backbone interact. energy: 3.613 local terms energy: -108.113316 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 11.950 (S_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: 49 Temperature: 0.900000 Total energy: -558.604550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.604550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.647468 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.122 local terms energy: -142.725985 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -40.452 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -560.206825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.484355 (E_RNA) where: Base-Base interactions energy: -403.751 where: short stacking energy: -144.763 Base-Backbone interact. energy: -0.163 local terms energy: -157.570988 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -559.241523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.241523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.409877 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -150.044 Base-Backbone interact. energy: 1.733 local terms energy: -154.867891 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -512.529929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.529929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.334208 (E_RNA) where: Base-Base interactions energy: -386.105 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.578 local terms energy: -128.651922 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -523.003249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.003249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.002717 (E_RNA) where: Base-Base interactions energy: -388.782 where: short stacking energy: -149.729 Base-Backbone interact. energy: 2.501 local terms energy: -141.721517 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -505.107908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.107908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.160933 (E_RNA) where: Base-Base interactions energy: -362.970 where: short stacking energy: -135.533 Base-Backbone interact. energy: 0.127 local terms energy: -147.317375 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -511.423269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.423269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967066 (E_RNA) where: Base-Base interactions energy: -382.277 where: short stacking energy: -140.054 Base-Backbone interact. energy: -0.593 local terms energy: -133.096642 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 4.544 (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: 49 Temperature: 1.250000 Total energy: -456.678752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.678752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.794201 (E_RNA) where: Base-Base interactions energy: -333.478 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.474 local terms energy: -123.842367 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -479.351673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.351673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.514976 (E_RNA) where: Base-Base interactions energy: -356.326 where: short stacking energy: -131.371 Base-Backbone interact. energy: -0.567 local terms energy: -125.621822 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 3.163 (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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -377.205365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.205365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.822285 (E_RNA) where: Base-Base interactions energy: -290.284 where: short stacking energy: -106.050 Base-Backbone interact. energy: -0.082 local terms energy: -95.455731 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -565.051849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.051849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.499281 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -148.975 Base-Backbone interact. energy: 0.996 local terms energy: -152.459942 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -561.152388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.152388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809888 (E_RNA) where: Base-Base interactions energy: -407.220 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.173 local terms energy: -154.416419 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -41.486 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -560.798570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.798570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.131070 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -155.240 Base-Backbone interact. energy: 0.349 local terms energy: -150.792285 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -41.140 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: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -514.551867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.551867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.714683 (E_RNA) where: Base-Base interactions energy: -373.637 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.742 local terms energy: -142.335574 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -37.841 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: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -518.899316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.899316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.104538 (E_RNA) where: Base-Base interactions energy: -380.570 where: short stacking energy: -129.636 Base-Backbone interact. energy: 0.431 local terms energy: -141.964945 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -508.510115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.510115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.355441 (E_RNA) where: Base-Base interactions energy: -383.106 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.023 local terms energy: -130.226332 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 4.845 (S_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: 50 Temperature: 1.200000 Total energy: -501.694408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.694408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.433751 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -140.912 Base-Backbone interact. energy: 1.889 local terms energy: -133.802168 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 3.739 (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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -455.463518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.463518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.106327 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -122.324 Base-Backbone interact. energy: -0.798 local terms energy: -117.544445 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 1.643 (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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -445.229669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.229669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.209427 (E_RNA) where: Base-Base interactions energy: -341.196 where: short stacking energy: -126.931 Base-Backbone interact. energy: -0.540 local terms energy: -109.473277 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -7.304 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 5.980 (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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -411.546510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.546510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.683599 (E_RNA) where: Base-Base interactions energy: -293.093 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.324 local terms energy: -125.266415 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 7.137 (S_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: 51 Temperature: 0.900000 Total energy: -569.091205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.828899 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.813 local terms energy: -152.965700 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -563.807765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.807765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970558 (E_RNA) where: Base-Base interactions energy: -413.487 where: short stacking energy: -149.102 Base-Backbone interact. energy: 1.430 local terms energy: -151.913853 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -39.640 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -555.828811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.828811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361790 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -145.441 Base-Backbone interact. energy: 1.203 local terms energy: -150.608342 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -530.338352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.338352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.671262 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -145.911 Base-Backbone interact. energy: 4.846 local terms energy: -144.775830 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -510.906529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.906529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.201511 (E_RNA) where: Base-Base interactions energy: -376.505 where: short stacking energy: -140.785 Base-Backbone interact. energy: 2.394 local terms energy: -139.090988 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -502.152330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.152330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.023143 (E_RNA) where: Base-Base interactions energy: -361.368 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.517 local terms energy: -143.138011 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -506.533875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.533875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.218297 (E_RNA) where: Base-Base interactions energy: -385.539 where: short stacking energy: -132.237 Base-Backbone interact. energy: 0.620 local terms energy: -122.298744 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -479.146525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.146525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.253843 (E_RNA) where: Base-Base interactions energy: -344.524 where: short stacking energy: -130.212 Base-Backbone interact. energy: -0.184 local terms energy: -137.546403 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 3.107 (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: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -441.756947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.756947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.941380 (E_RNA) where: Base-Base interactions energy: -316.597 where: short stacking energy: -113.045 Base-Backbone interact. energy: 0.727 local terms energy: -130.071516 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -412.540252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.540252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.222216 (E_RNA) where: Base-Base interactions energy: -298.414 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.832 local terms energy: -119.976403 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -571.729837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.729837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.967446 (E_RNA) where: Base-Base interactions energy: -424.793 where: short stacking energy: -157.683 Base-Backbone interact. energy: 1.747 local terms energy: -148.920946 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -554.610935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.610935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343284 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.700 local terms energy: -143.702290 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.625 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -539.996047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.996047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.339073 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -145.834 Base-Backbone interact. energy: 1.113 local terms energy: -140.660759 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -554.505500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.505500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.662557 (E_RNA) where: Base-Base interactions energy: -406.915 where: short stacking energy: -146.518 Base-Backbone interact. energy: -1.116 local terms energy: -146.631850 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -41.541 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -517.421968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.421968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.608078 (E_RNA) where: Base-Base interactions energy: -387.950 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.016 local terms energy: -130.641716 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -505.730919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.730919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.200866 (E_RNA) where: Base-Base interactions energy: -363.432 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.570 local terms energy: -143.198234 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -507.303479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.303479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.797879 (E_RNA) where: Base-Base interactions energy: -375.733 where: short stacking energy: -137.009 Base-Backbone interact. energy: -0.365 local terms energy: -133.699439 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -39.120 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -498.993335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.993335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.014755 (E_RNA) where: Base-Base interactions energy: -361.341 where: short stacking energy: -136.500 Base-Backbone interact. energy: 0.471 local terms energy: -140.144732 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -440.966663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.966663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.596086 (E_RNA) where: Base-Base interactions energy: -328.497 where: short stacking energy: -108.533 Base-Backbone interact. energy: -0.192 local terms energy: -125.907785 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 13.629 (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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -409.902155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.902155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.409430 (E_RNA) where: Base-Base interactions energy: -298.059 where: short stacking energy: -111.856 Base-Backbone interact. energy: -0.334 local terms energy: -117.016434 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -571.004907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273908 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.109 local terms energy: -162.504068 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -548.060269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.732955 (E_RNA) where: Base-Base interactions energy: -397.455 where: short stacking energy: -140.905 Base-Backbone interact. energy: -2.651 local terms energy: -150.626896 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -37.626 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: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -543.511310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.511310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.363827 (E_RNA) where: Base-Base interactions energy: -407.255 where: short stacking energy: -147.608 Base-Backbone interact. energy: 0.569 local terms energy: -138.907467 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -537.752694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.955444 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -140.054 Base-Backbone interact. energy: 0.026 local terms energy: -143.376322 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -40.886 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: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -515.129833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.192195 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.642 local terms energy: -131.593998 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -510.173563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.173563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211089 (E_RNA) where: Base-Base interactions energy: -372.002 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.736 local terms energy: -142.473132 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 5.038 (S_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: -509.554216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.554216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.799940 (E_RNA) where: Base-Base interactions energy: -375.664 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.053 local terms energy: -136.082790 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -487.086429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.086429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.189754 (E_RNA) where: Base-Base interactions energy: -363.710 where: short stacking energy: -126.488 Base-Backbone interact. energy: -0.655 local terms energy: -123.824775 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -38.916 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: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -437.828481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.828481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.483956 (E_RNA) where: Base-Base interactions energy: -333.149 where: short stacking energy: -121.655 Base-Backbone interact. energy: 0.891 local terms energy: -111.226917 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -428.440216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.440216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.709989 (E_RNA) where: Base-Base interactions energy: -315.613 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.876 local terms energy: -120.220188 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -579.168715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657889 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.357 local terms energy: -149.040787 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -42.165 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: 54 Temperature: 0.950000 Total energy: -546.251393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.251393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.665458 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -144.846 Base-Backbone interact. energy: -2.118 local terms energy: -155.979100 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -549.639411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.639411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.926258 (E_RNA) where: Base-Base interactions energy: -397.648 where: short stacking energy: -148.306 Base-Backbone interact. energy: -1.107 local terms energy: -152.171501 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -526.311436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.311436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.467798 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -144.812 Base-Backbone interact. energy: 4.732 local terms energy: -137.314392 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -527.872408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.872408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.608629 (E_RNA) where: Base-Base interactions energy: -387.158 where: short stacking energy: -141.858 Base-Backbone interact. energy: 1.733 local terms energy: -143.183321 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -516.055247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.055247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106562 (E_RNA) where: Base-Base interactions energy: -370.937 where: short stacking energy: -134.364 Base-Backbone interact. energy: 0.197 local terms energy: -148.366178 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -498.906308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.906308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.116991 (E_RNA) where: Base-Base interactions energy: -373.901 where: short stacking energy: -134.168 Base-Backbone interact. energy: 0.281 local terms energy: -127.497032 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -511.236908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.236908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.697456 (E_RNA) where: Base-Base interactions energy: -377.330 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.196 local terms energy: -137.171581 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -451.903999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.903999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.219374 (E_RNA) where: Base-Base interactions energy: -333.394 where: short stacking energy: -122.141 Base-Backbone interact. energy: -0.260 local terms energy: -123.605109 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -408.561284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.561284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.689471 (E_RNA) where: Base-Base interactions energy: -315.395 where: short stacking energy: -125.908 Base-Backbone interact. energy: -0.335 local terms energy: -106.960435 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -31.384 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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -574.254110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.254110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882804 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.213 local terms energy: -154.157975 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -42.440 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -551.265239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.265239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483439 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -148.735 Base-Backbone interact. energy: -0.670 local terms energy: -146.989493 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -547.836108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.836108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.530281 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -139.581 Base-Backbone interact. energy: 0.115 local terms energy: -150.992889 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -39.979 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -539.013701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.013701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.449765 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -133.735 Base-Backbone interact. energy: -0.192 local terms energy: -157.420524 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -521.348148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.348148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.719651 (E_RNA) where: Base-Base interactions energy: -378.568 where: short stacking energy: -141.183 Base-Backbone interact. energy: -1.249 local terms energy: -143.902882 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 2.372 (S_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: 55 Temperature: 1.150000 Total energy: -507.929180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.929180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.142358 (E_RNA) where: Base-Base interactions energy: -365.828 where: short stacking energy: -132.273 Base-Backbone interact. energy: -0.612 local terms energy: -142.702437 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -502.393324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.393324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217242 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -139.018 Base-Backbone interact. energy: 2.064 local terms energy: -125.063090 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 2.824 (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: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -485.995394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.995394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.348754 (E_RNA) where: Base-Base interactions energy: -363.294 where: short stacking energy: -131.229 Base-Backbone interact. energy: 0.296 local terms energy: -130.350515 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -444.990668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.990668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.542180 (E_RNA) where: Base-Base interactions energy: -338.545 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.076 local terms energy: -110.921138 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 4.552 (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: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -402.319902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.319902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.302279 (E_RNA) where: Base-Base interactions energy: -307.045 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.159 local terms energy: -100.097807 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -572.578034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.900248 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.850 local terms energy: -153.210051 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -44.552 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -553.272177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.272177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.888056 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -139.989 Base-Backbone interact. energy: -1.231 local terms energy: -153.707618 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -40.293 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -546.854584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.854584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.602173 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -150.610 Base-Backbone interact. energy: -1.397 local terms energy: -144.463578 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -40.276 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -546.434172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.434172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.039289 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -148.251 Base-Backbone interact. energy: 3.870 local terms energy: -141.584116 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -521.802435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.802435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.463953 (E_RNA) where: Base-Base interactions energy: -377.520 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.793 local terms energy: -145.150133 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -495.309438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.309438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.402149 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.227 local terms energy: -132.375197 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -500.663824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.663824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.326319 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -135.250 Base-Backbone interact. energy: -0.895 local terms energy: -119.379811 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -507.789644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.789644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.464145 (E_RNA) where: Base-Base interactions energy: -374.599 where: short stacking energy: -141.335 Base-Backbone interact. energy: -1.281 local terms energy: -134.583612 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -453.207339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.207339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.063637 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -124.623 Base-Backbone interact. energy: 5.286 local terms energy: -124.040218 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 13.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -400.673845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.673845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.588405 (E_RNA) where: Base-Base interactions energy: -291.390 where: short stacking energy: -97.107 Base-Backbone interact. energy: 1.788 local terms energy: -116.986109 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -569.864367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.623997 (E_RNA) where: Base-Base interactions energy: -415.666 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.283 local terms energy: -155.675676 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -559.848188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.848188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441882 (E_RNA) where: Base-Base interactions energy: -407.413 where: short stacking energy: -144.167 Base-Backbone interact. energy: 0.015 local terms energy: -154.865678 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -549.013606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.013606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.753891 (E_RNA) where: Base-Base interactions energy: -403.543 where: short stacking energy: -144.736 Base-Backbone interact. energy: 1.247 local terms energy: -147.457085 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -42.010 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: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -532.284760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.031998 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -149.769 Base-Backbone interact. energy: 3.682 local terms energy: -135.501960 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -533.063160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.063160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.845982 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.135 local terms energy: -131.414143 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -531.229544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.229544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.088312 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.387 local terms energy: -143.606170 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -40.301 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -506.317563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.317563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.138284 (E_RNA) where: Base-Base interactions energy: -383.516 where: short stacking energy: -142.657 Base-Backbone interact. energy: -0.712 local terms energy: -122.910473 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -42.774 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: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -504.656833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.656833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.334958 (E_RNA) where: Base-Base interactions energy: -367.110 where: short stacking energy: -128.124 Base-Backbone interact. energy: 2.450 local terms energy: -140.674132 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -453.020278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.020278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.850192 (E_RNA) where: Base-Base interactions energy: -336.784 where: short stacking energy: -123.959 Base-Backbone interact. energy: 0.730 local terms energy: -130.796079 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 13.830 (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: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -404.384667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.384667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.196310 (E_RNA) where: Base-Base interactions energy: -316.643 where: short stacking energy: -114.681 Base-Backbone interact. energy: 0.113 local terms energy: -94.666154 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -565.280465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.280465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.102951 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -153.099 Base-Backbone interact. energy: 1.672 local terms energy: -156.517520 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -557.435884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.377366 (E_RNA) where: Base-Base interactions energy: -409.514 where: short stacking energy: -155.868 Base-Backbone interact. energy: 0.271 local terms energy: -149.134588 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -561.912532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.018311 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -147.251 Base-Backbone interact. energy: 1.490 local terms energy: -148.923965 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -537.185087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.185087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.356130 (E_RNA) where: Base-Base interactions energy: -398.811 where: short stacking energy: -146.114 Base-Backbone interact. energy: 0.930 local terms energy: -144.475114 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -536.020870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.020870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.742762 (E_RNA) where: Base-Base interactions energy: -402.796 where: short stacking energy: -149.593 Base-Backbone interact. energy: 0.024 local terms energy: -138.970444 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -523.199704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.199704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.337004 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -142.474 Base-Backbone interact. energy: 0.495 local terms energy: -136.104438 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 1.137 (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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -517.609766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.409319 (E_RNA) where: Base-Base interactions energy: -390.458 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.825 local terms energy: -129.126723 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -43.787 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: 58 Temperature: 1.250000 Total energy: -506.620448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.620448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.112911 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -131.916 Base-Backbone interact. energy: 0.087 local terms energy: -138.246093 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 2.492 (S_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: -438.416054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.416054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.357942 (E_RNA) where: Base-Base interactions energy: -332.697 where: short stacking energy: -120.708 Base-Backbone interact. energy: 1.908 local terms energy: -110.568122 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -396.545535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.545535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.837653 (E_RNA) where: Base-Base interactions energy: -291.100 where: short stacking energy: -101.145 Base-Backbone interact. energy: -0.498 local terms energy: -111.240167 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -563.315649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.315649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.756597 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -151.173 Base-Backbone interact. energy: 1.215 local terms energy: -152.767719 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -40.277 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -567.079455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577308 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.129 local terms energy: -139.943726 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -551.546515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.546515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.134808 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.726 local terms energy: -142.298437 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -543.903213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.903213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530219 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.083 local terms energy: -141.706591 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -40.831 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: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -530.562370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.562370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.340679 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -149.781 Base-Backbone interact. energy: 1.046 local terms energy: -133.376817 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 2.778 (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: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -511.792255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.792255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.547179 (E_RNA) where: Base-Base interactions energy: -375.914 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.053 local terms energy: -137.579848 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -523.695261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.695261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516357 (E_RNA) where: Base-Base interactions energy: -378.277 where: short stacking energy: -141.518 Base-Backbone interact. energy: 0.970 local terms energy: -148.209049 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 1.821 (S_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: -504.749838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.749838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.317122 (E_RNA) where: Base-Base interactions energy: -362.474 where: short stacking energy: -133.089 Base-Backbone interact. energy: 0.782 local terms energy: -144.625297 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -430.007819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.007819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.799262 (E_RNA) where: Base-Base interactions energy: -317.912 where: short stacking energy: -106.852 Base-Backbone interact. energy: 4.732 local terms energy: -122.619230 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 5.791 (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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -419.507730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.507730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.804654 (E_RNA) where: Base-Base interactions energy: -330.388 where: short stacking energy: -116.456 Base-Backbone interact. energy: 0.282 local terms energy: -100.699486 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 11.297 (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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -567.519518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.519518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.558048 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -148.077 Base-Backbone interact. energy: 1.880 local terms energy: -155.592380 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -550.414006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.135818 (E_RNA) where: Base-Base interactions energy: -412.428 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.703 local terms energy: -141.491478 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -554.712479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574963 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.732 local terms energy: -149.697212 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.862 (S_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: -537.413439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.413439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.469930 (E_RNA) where: Base-Base interactions energy: -392.662 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.376 local terms energy: -145.431391 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 1.056 (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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -533.727871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.727871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682987 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.634 local terms energy: -140.590180 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -38.716 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: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -523.058430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.058430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.959745 (E_RNA) where: Base-Base interactions energy: -394.407 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.664 local terms energy: -128.888012 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -515.403833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.403833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.125024 (E_RNA) where: Base-Base interactions energy: -383.298 where: short stacking energy: -133.040 Base-Backbone interact. energy: 0.544 local terms energy: -133.370959 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -504.182183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.182183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.821204 (E_RNA) where: Base-Base interactions energy: -372.402 where: short stacking energy: -131.992 Base-Backbone interact. energy: -0.380 local terms energy: -132.125762 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -436.395724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.395724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.272116 (E_RNA) where: Base-Base interactions energy: -318.905 where: short stacking energy: -115.009 Base-Backbone interact. energy: -1.345 local terms energy: -119.022316 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -399.414743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.414743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.495725 (E_RNA) where: Base-Base interactions energy: -289.106 where: short stacking energy: -104.902 Base-Backbone interact. energy: 0.235 local terms energy: -125.624325 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 15.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -574.271328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.575774 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -156.499 Base-Backbone interact. energy: 0.562 local terms energy: -149.984262 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -42.077 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: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -565.306909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.306909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.725715 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -150.448 Base-Backbone interact. energy: 0.139 local terms energy: -154.586648 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -40.820 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -546.913740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178190 (E_RNA) where: Base-Base interactions energy: -401.398 where: short stacking energy: -148.326 Base-Backbone interact. energy: -1.554 local terms energy: -146.225651 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -535.672914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.672914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.636968 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -142.881 Base-Backbone interact. energy: 1.891 local terms energy: -137.117399 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -38.422 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -541.576164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.576164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.754753 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -144.218 Base-Backbone interact. energy: 3.441 local terms energy: -148.478711 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -42.951 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -512.729129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.729129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.522632 (E_RNA) where: Base-Base interactions energy: -379.994 where: short stacking energy: -134.452 Base-Backbone interact. energy: 0.544 local terms energy: -136.073139 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -43.142 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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -529.572078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.572078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.149466 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -139.723 Base-Backbone interact. energy: 0.468 local terms energy: -132.578525 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -497.388356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.388356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.912695 (E_RNA) where: Base-Base interactions energy: -370.882 where: short stacking energy: -126.991 Base-Backbone interact. energy: 1.775 local terms energy: -129.805387 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -438.585408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.585408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.422411 (E_RNA) where: Base-Base interactions energy: -316.470 where: short stacking energy: -109.732 Base-Backbone interact. energy: -0.123 local terms energy: -128.828811 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -406.797336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.797336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.681754 (E_RNA) where: Base-Base interactions energy: -297.030 where: short stacking energy: -112.434 Base-Backbone interact. energy: 0.583 local terms energy: -121.234882 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 10.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -570.418979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880201 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.151 local terms energy: -163.217791 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -40.758 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: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -562.730541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.730541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.064478 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -145.091 Base-Backbone interact. energy: -2.256 local terms energy: -154.433046 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -545.954870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.954870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.327830 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -153.474 Base-Backbone interact. energy: -1.453 local terms energy: -133.469898 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -538.305822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.305822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.851613 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -142.359 Base-Backbone interact. energy: 2.379 local terms energy: -141.669120 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -37.480 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -534.036454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.036454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217717 (E_RNA) where: Base-Base interactions energy: -393.560 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.750 local terms energy: -140.908500 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -530.073873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.073873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.450824 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -143.285 Base-Backbone interact. energy: -0.634 local terms energy: -131.378358 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -39.365 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: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -518.092741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.092741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.627323 (E_RNA) where: Base-Base interactions energy: -384.114 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.261 local terms energy: -135.251995 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -40.137 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: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -511.432265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.432265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.845167 (E_RNA) where: Base-Base interactions energy: -383.862 where: short stacking energy: -138.006 Base-Backbone interact. energy: 3.542 local terms energy: -131.525400 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -435.537607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.537607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.631109 (E_RNA) where: Base-Base interactions energy: -321.757 where: short stacking energy: -112.117 Base-Backbone interact. energy: 0.748 local terms energy: -117.622284 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -387.343250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.343250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.762160 (E_RNA) where: Base-Base interactions energy: -294.305 where: short stacking energy: -105.746 Base-Backbone interact. energy: 0.186 local terms energy: -101.642456 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 8.419 (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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -565.657637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957189 (E_RNA) where: Base-Base interactions energy: -411.260 where: short stacking energy: -158.971 Base-Backbone interact. energy: 0.943 local terms energy: -156.640461 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 1.300 (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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -574.322658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.322658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.978921 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -154.041 Base-Backbone interact. energy: -1.202 local terms energy: -150.392488 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -548.495294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.495294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.895609 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -143.329 Base-Backbone interact. energy: -1.502 local terms energy: -151.380229 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -553.378965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.378965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.566176 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -152.975 Base-Backbone interact. energy: 0.129 local terms energy: -147.248797 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -533.360647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.360647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.604828 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -142.822 Base-Backbone interact. energy: 2.213 local terms energy: -141.947916 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -525.785293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.785293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.948066 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.238 local terms energy: -139.148176 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -507.733916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.733916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.852474 (E_RNA) where: Base-Base interactions energy: -379.147 where: short stacking energy: -141.630 Base-Backbone interact. energy: 0.087 local terms energy: -130.241355 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.119 (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: 63 Temperature: 1.250000 Total energy: -514.404904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.404904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.843748 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.275 local terms energy: -137.015997 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -427.018850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.018850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.770689 (E_RNA) where: Base-Base interactions energy: -314.144 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.241 local terms energy: -118.385289 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -404.860387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.860387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.051640 (E_RNA) where: Base-Base interactions energy: -302.197 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.051 local terms energy: -108.802999 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 6.191 (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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -572.654382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.654382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760173 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -156.268 Base-Backbone interact. energy: 0.042 local terms energy: -155.398860 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -562.094295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.094295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.146116 (E_RNA) where: Base-Base interactions energy: -406.674 where: short stacking energy: -143.298 Base-Backbone interact. energy: 0.558 local terms energy: -157.029678 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -42.234 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: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -563.900189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.900189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182287 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -151.837 Base-Backbone interact. energy: 0.812 local terms energy: -155.711561 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -535.112260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.192881 (E_RNA) where: Base-Base interactions energy: -396.082 where: short stacking energy: -144.933 Base-Backbone interact. energy: 0.200 local terms energy: -142.396041 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -545.433585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.433585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.635887 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.401 local terms energy: -149.126553 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -522.277929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.277929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.964812 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.451 local terms energy: -137.174136 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -43.963 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -519.540506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.540506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.780642 (E_RNA) where: Base-Base interactions energy: -387.057 where: short stacking energy: -143.575 Base-Backbone interact. energy: -1.692 local terms energy: -132.031579 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -510.593380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.593380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.254956 (E_RNA) where: Base-Base interactions energy: -384.319 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.779 local terms energy: -126.157100 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -456.346382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.346382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.690075 (E_RNA) where: Base-Base interactions energy: -338.580 where: short stacking energy: -119.745 Base-Backbone interact. energy: 1.376 local terms energy: -124.244759 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -394.473555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.473555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.685873 (E_RNA) where: Base-Base interactions energy: -298.456 where: short stacking energy: -108.307 Base-Backbone interact. energy: -0.172 local terms energy: -108.058120 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 12.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -565.668081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.668081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.446196 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -151.564 Base-Backbone interact. energy: 1.278 local terms energy: -161.439576 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -43.659 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -560.926756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.926756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.479564 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.940 local terms energy: -149.074116 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -553.085388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994073 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.842 local terms energy: -139.942555 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -42.760 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -534.751204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.751204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.651524 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -139.778 Base-Backbone interact. energy: 0.804 local terms energy: -134.864937 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -532.558022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.558022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.132931 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -142.584 Base-Backbone interact. energy: -1.248 local terms energy: -143.249317 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -524.075951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.075951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.108772 (E_RNA) where: Base-Base interactions energy: -389.876 where: short stacking energy: -144.923 Base-Backbone interact. energy: -1.005 local terms energy: -134.228090 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -41.073 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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -530.232458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.232458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.466506 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.793 local terms energy: -135.808480 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 3.234 (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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -514.023244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.023244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688409 (E_RNA) where: Base-Base interactions energy: -390.685 where: short stacking energy: -144.992 Base-Backbone interact. energy: 0.199 local terms energy: -126.203102 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -38.742 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: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -436.110675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.110675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.508902 (E_RNA) where: Base-Base interactions energy: -326.319 where: short stacking energy: -123.556 Base-Backbone interact. energy: 1.029 local terms energy: -116.300347 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -384.351305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.351305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.141075 (E_RNA) where: Base-Base interactions energy: -290.410 where: short stacking energy: -104.300 Base-Backbone interact. energy: 0.105 local terms energy: -103.836409 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -577.514065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.011120 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.140 local terms energy: -158.899970 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -564.233830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.233830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.732884 (E_RNA) where: Base-Base interactions energy: -410.469 where: short stacking energy: -144.472 Base-Backbone interact. energy: 3.194 local terms energy: -157.458622 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -545.328202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.972226 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -152.758 Base-Backbone interact. energy: -1.811 local terms energy: -146.419501 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -547.116439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.116439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.892985 (E_RNA) where: Base-Base interactions energy: -412.713 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.851 local terms energy: -134.329092 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -44.020 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -523.937958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.937958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.911910 (E_RNA) where: Base-Base interactions energy: -384.021 where: short stacking energy: -143.544 Base-Backbone interact. energy: 1.280 local terms energy: -144.170732 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -519.107848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776330 (E_RNA) where: Base-Base interactions energy: -387.472 where: short stacking energy: -138.755 Base-Backbone interact. energy: 0.964 local terms energy: -133.919284 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -514.001516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.001516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.690409 (E_RNA) where: Base-Base interactions energy: -377.945 where: short stacking energy: -143.876 Base-Backbone interact. energy: -1.209 local terms energy: -138.536824 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -502.858856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.858856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.759872 (E_RNA) where: Base-Base interactions energy: -375.061 where: short stacking energy: -130.122 Base-Backbone interact. energy: -0.976 local terms energy: -128.722883 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -464.209406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.209406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.786029 (E_RNA) where: Base-Base interactions energy: -344.114 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.532 local terms energy: -122.140007 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -410.170890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.170890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.478650 (E_RNA) where: Base-Base interactions energy: -299.453 where: short stacking energy: -105.135 Base-Backbone interact. energy: -0.163 local terms energy: -117.862423 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -569.579508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059330 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -153.128 Base-Backbone interact. energy: 0.077 local terms energy: -151.701229 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -562.310912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.873878 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -152.810 Base-Backbone interact. energy: 0.586 local terms energy: -151.118263 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -550.790682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.790682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.364303 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -145.054 Base-Backbone interact. energy: -2.135 local terms energy: -153.894736 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -40.492 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: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -530.187289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.187289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.032349 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.278 local terms energy: -139.503537 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -43.146 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -537.805960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.805960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426868 (E_RNA) where: Base-Base interactions energy: -393.962 where: short stacking energy: -140.941 Base-Backbone interact. energy: -0.249 local terms energy: -145.216486 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -531.709083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.709083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408343 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -146.082 Base-Backbone interact. energy: -1.037 local terms energy: -133.494349 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -517.961393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.961393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.549452 (E_RNA) where: Base-Base interactions energy: -388.014 where: short stacking energy: -136.708 Base-Backbone interact. energy: -0.299 local terms energy: -130.942176 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -488.821731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.821731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.494160 (E_RNA) where: Base-Base interactions energy: -371.609 where: short stacking energy: -136.655 Base-Backbone interact. energy: -1.176 local terms energy: -119.709447 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -487.794992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.794992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.702565 (E_RNA) where: Base-Base interactions energy: -364.778 where: short stacking energy: -130.824 Base-Backbone interact. energy: 2.352 local terms energy: -126.792161 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -407.492968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.492968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.699152 (E_RNA) where: Base-Base interactions energy: -298.982 where: short stacking energy: -106.186 Base-Backbone interact. energy: -0.937 local terms energy: -114.779957 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 7.206 (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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -571.067568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.067568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557901 (E_RNA) where: Base-Base interactions energy: -411.738 where: short stacking energy: -147.772 Base-Backbone interact. energy: -1.690 local terms energy: -158.129869 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -40.601 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: 68 Temperature: 0.950000 Total energy: -557.919545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.514331 (E_RNA) where: Base-Base interactions energy: -404.566 where: short stacking energy: -143.469 Base-Backbone interact. energy: -0.995 local terms energy: -152.953995 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -39.039 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -539.604679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.604679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.826524 (E_RNA) where: Base-Base interactions energy: -394.617 where: short stacking energy: -144.849 Base-Backbone interact. energy: 1.499 local terms energy: -148.070123 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -547.988307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.520418 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -146.552 Base-Backbone interact. energy: -1.533 local terms energy: -138.548950 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -544.223017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.223017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.719467 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.227 local terms energy: -135.363406 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -523.882743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.882743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.382225 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.385 local terms energy: -130.189632 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -522.159312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.159312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.905144 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -144.098 Base-Backbone interact. energy: 0.602 local terms energy: -139.141002 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -491.598111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.598111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.619675 (E_RNA) where: Base-Base interactions energy: -369.210 where: short stacking energy: -132.166 Base-Backbone interact. energy: 0.713 local terms energy: -124.122545 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -510.515736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.515736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.135699 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.378 local terms energy: -137.983131 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -419.188963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.188963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.908945 (E_RNA) where: Base-Base interactions energy: -307.518 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.142 local terms energy: -126.249052 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 14.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -569.936740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441156 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -154.163 Base-Backbone interact. energy: 0.019 local terms energy: -154.774610 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -560.336231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.886042 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -146.305 Base-Backbone interact. energy: 2.182 local terms energy: -148.697206 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -41.110 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -549.542865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.557358 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.412 local terms energy: -149.576297 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -40.811 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: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -554.887846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.887846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.086301 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.404 local terms energy: -136.733562 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -537.840349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.840349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.617176 (E_RNA) where: Base-Base interactions energy: -388.987 where: short stacking energy: -142.163 Base-Backbone interact. energy: -1.875 local terms energy: -147.755660 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -38.077 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -531.119001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.119001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.586201 (E_RNA) where: Base-Base interactions energy: -394.831 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.430 local terms energy: -136.325293 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -39.750 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -508.668926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.668926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.573687 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -140.241 Base-Backbone interact. energy: 0.647 local terms energy: -129.356559 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -515.704488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.704488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.666092 (E_RNA) where: Base-Base interactions energy: -377.383 where: short stacking energy: -131.178 Base-Backbone interact. energy: 0.730 local terms energy: -140.036428 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -468.619143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.619143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.372386 (E_RNA) where: Base-Base interactions energy: -353.510 where: short stacking energy: -126.062 Base-Backbone interact. energy: -0.911 local terms energy: -116.952064 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -403.371218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.371218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.181134 (E_RNA) where: Base-Base interactions energy: -286.096 where: short stacking energy: -99.536 Base-Backbone interact. energy: -1.159 local terms energy: -125.926429 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -575.731169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291671 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.528 local terms energy: -154.108554 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -43.651 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: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -556.705284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365318 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -149.485 Base-Backbone interact. energy: -0.877 local terms energy: -145.013099 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -38.699 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -557.391901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.391901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.467656 (E_RNA) where: Base-Base interactions energy: -404.417 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.184 local terms energy: -152.866847 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -45.716 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -536.127969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.223766 (E_RNA) where: Base-Base interactions energy: -391.356 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.409 local terms energy: -146.911233 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -544.348558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.348558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068128 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.497 local terms energy: -146.255301 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -527.376649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.376649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.157401 (E_RNA) where: Base-Base interactions energy: -386.103 where: short stacking energy: -147.752 Base-Backbone interact. energy: -1.406 local terms energy: -141.372508 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -521.254009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.254009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.007714 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -133.282 Base-Backbone interact. energy: 2.332 local terms energy: -136.598887 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -499.118258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.118258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.665291 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -138.530 Base-Backbone interact. energy: 0.080 local terms energy: -126.525780 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -441.084531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.084531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.709720 (E_RNA) where: Base-Base interactions energy: -335.769 where: short stacking energy: -127.579 Base-Backbone interact. energy: 0.810 local terms energy: -112.750521 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -455.218080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.218080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.414531 (E_RNA) where: Base-Base interactions energy: -329.856 where: short stacking energy: -120.413 Base-Backbone interact. energy: 0.931 local terms energy: -129.489781 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 3.196 (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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -566.869511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049312 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.276 local terms energy: -149.456663 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -40.477 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -572.827352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280181 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.458 local terms energy: -167.085130 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -556.891339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.891339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146599 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -151.040 Base-Backbone interact. energy: 1.726 local terms energy: -150.553577 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -40.409 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -534.841308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.841308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413214 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -144.426 Base-Backbone interact. energy: 0.688 local terms energy: -141.529121 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -528.910158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.236662 (E_RNA) where: Base-Base interactions energy: -389.919 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.470 local terms energy: -138.847776 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -529.676932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.676932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.113332 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -138.669 Base-Backbone interact. energy: -1.895 local terms energy: -140.803088 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -520.179289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.179289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.431909 (E_RNA) where: Base-Base interactions energy: -382.767 where: short stacking energy: -134.976 Base-Backbone interact. energy: 1.543 local terms energy: -141.207277 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 2.253 (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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -487.906326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.285606 (E_RNA) where: Base-Base interactions energy: -359.557 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.216 local terms energy: -131.431427 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -426.193643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.193643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.693275 (E_RNA) where: Base-Base interactions energy: -322.443 where: short stacking energy: -113.306 Base-Backbone interact. energy: -0.600 local terms energy: -110.650333 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -429.130452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.130452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.236227 (E_RNA) where: Base-Base interactions energy: -327.840 where: short stacking energy: -114.534 Base-Backbone interact. energy: 0.074 local terms energy: -103.470238 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -587.596327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.596327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727140 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.247 local terms energy: -157.949258 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -566.565900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.565900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.815976 (E_RNA) where: Base-Base interactions energy: -414.389 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.316 local terms energy: -152.110966 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -41.606 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -550.246234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.246234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.867969 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -142.379 Base-Backbone interact. energy: 1.511 local terms energy: -151.811758 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.622 (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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -543.858150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.858150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.508862 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -143.533 Base-Backbone interact. energy: 1.831 local terms energy: -151.727845 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -535.422302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.422302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.218348 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -150.249 Base-Backbone interact. energy: -2.364 local terms energy: -128.481723 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -539.248403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.062721 (E_RNA) where: Base-Base interactions energy: -399.764 where: short stacking energy: -150.350 Base-Backbone interact. energy: 1.085 local terms energy: -141.687005 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -508.530045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.530045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.495621 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -137.034 Base-Backbone interact. energy: 2.353 local terms energy: -135.631181 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -41.191 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -492.543932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.543932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.484627 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -123.003 Base-Backbone interact. energy: 3.159 local terms energy: -115.309598 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -419.613585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.613585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.900560 (E_RNA) where: Base-Base interactions energy: -321.813 where: short stacking energy: -114.066 Base-Backbone interact. energy: 6.101 local terms energy: -114.188529 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -429.452154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.452154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.782437 (E_RNA) where: Base-Base interactions energy: -314.290 where: short stacking energy: -115.389 Base-Backbone interact. energy: -1.105 local terms energy: -119.387585 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -591.129723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.129723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364584 (E_RNA) where: Base-Base interactions energy: -429.694 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.308 local terms energy: -161.362974 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -44.465 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: 73 Temperature: 0.950000 Total energy: -558.589296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.589296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.081456 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -148.357 Base-Backbone interact. energy: -1.212 local terms energy: -144.443891 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -561.516341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.516341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.995684 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -153.381 Base-Backbone interact. energy: 3.293 local terms energy: -149.973148 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -540.933930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.933930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617590 (E_RNA) where: Base-Base interactions energy: -405.802 where: short stacking energy: -147.731 Base-Backbone interact. energy: -1.402 local terms energy: -134.413524 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -540.565773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.086011 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -142.770 Base-Backbone interact. energy: 1.029 local terms energy: -139.211016 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -532.594159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.132312 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.929 local terms energy: -138.581140 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -540.208064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.208064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.130375 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -150.825 Base-Backbone interact. energy: -1.580 local terms energy: -140.668659 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -441.051239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.051239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.852548 (E_RNA) where: Base-Base interactions energy: -328.507 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.397 local terms energy: -121.948259 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 9.801 (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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -474.725571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.725571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.435138 (E_RNA) where: Base-Base interactions energy: -366.160 where: short stacking energy: -139.746 Base-Backbone interact. energy: 4.473 local terms energy: -121.999459 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -460.328074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.328074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.290621 (E_RNA) where: Base-Base interactions energy: -336.699 where: short stacking energy: -123.975 Base-Backbone interact. energy: -1.833 local terms energy: -127.758220 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -562.472254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172944 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -146.919 Base-Backbone interact. energy: -2.055 local terms energy: -160.908779 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -41.204 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -576.892760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448549 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.653 local terms energy: -150.079224 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -555.309608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.309608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532294 (E_RNA) where: Base-Base interactions energy: -403.384 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.387 local terms energy: -152.760885 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -37.617 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: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -552.351908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098415 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -150.369 Base-Backbone interact. energy: -1.043 local terms energy: -141.619167 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -524.306533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.306533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.409804 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -145.370 Base-Backbone interact. energy: 0.046 local terms energy: -139.091987 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -36.321 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -518.795593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.795593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.563176 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -138.017 Base-Backbone interact. energy: 12.303 local terms energy: -136.133863 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -37.538 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -518.080775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.080775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.742144 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -152.354 Base-Backbone interact. energy: 3.079 local terms energy: -117.775532 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -421.118215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.118215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.986538 (E_RNA) where: Base-Base interactions energy: -316.216 where: short stacking energy: -122.643 Base-Backbone interact. energy: 0.908 local terms energy: -119.678209 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 13.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -466.093860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.093860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.090791 (E_RNA) where: Base-Base interactions energy: -335.871 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.815 local terms energy: -132.404734 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -456.246891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.246891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.870629 (E_RNA) where: Base-Base interactions energy: -335.230 where: short stacking energy: -124.481 Base-Backbone interact. energy: 0.867 local terms energy: -124.507238 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 2.624 (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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -563.988326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.988326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007844 (E_RNA) where: Base-Base interactions energy: -414.275 where: short stacking energy: -152.194 Base-Backbone interact. energy: -1.414 local terms energy: -149.561630 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -555.915909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.915909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.155891 (E_RNA) where: Base-Base interactions energy: -406.319 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.449 local terms energy: -149.387459 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -41.469 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -568.821201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.821201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104501 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.362 local terms energy: -157.721644 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -540.061550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.061550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.130170 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -153.112 Base-Backbone interact. energy: -1.102 local terms energy: -139.243698 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -529.271087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.271087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.032877 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -153.258 Base-Backbone interact. energy: 3.003 local terms energy: -135.414379 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -532.811350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.811350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625649 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -142.323 Base-Backbone interact. energy: 0.242 local terms energy: -134.356566 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -508.046979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.046979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.539601 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -134.895 Base-Backbone interact. energy: 2.007 local terms energy: -132.730703 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -41.003 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: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -472.941081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.941081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.367183 (E_RNA) where: Base-Base interactions energy: -345.808 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.284 local terms energy: -131.275755 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -416.090313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.090313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.404079 (E_RNA) where: Base-Base interactions energy: -309.107 where: short stacking energy: -121.857 Base-Backbone interact. energy: 0.963 local terms energy: -116.259373 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -476.120346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.120346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.727839 (E_RNA) where: Base-Base interactions energy: -356.160 where: short stacking energy: -130.749 Base-Backbone interact. energy: 1.512 local terms energy: -125.391293 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -566.192218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.192218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.290367 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -150.743 Base-Backbone interact. energy: 0.583 local terms energy: -158.053500 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -44.152 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: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -555.970534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.970534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.197414 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -150.606 Base-Backbone interact. energy: -1.635 local terms energy: -142.249360 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -40.742 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -570.178612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.178612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.243922 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.440 local terms energy: -157.447654 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -555.970881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.970881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.059167 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.708 local terms energy: -144.810320 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -531.399940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.399940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.195075 (E_RNA) where: Base-Base interactions energy: -390.159 where: short stacking energy: -148.421 Base-Backbone interact. energy: 0.160 local terms energy: -142.195955 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -41.009 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -533.967140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.967140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.003192 (E_RNA) where: Base-Base interactions energy: -391.832 where: short stacking energy: -142.812 Base-Backbone interact. energy: -2.626 local terms energy: -144.544704 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 5.036 (S_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: 76 Temperature: 1.200000 Total energy: -490.490184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.490184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.513619 (E_RNA) where: Base-Base interactions energy: -362.779 where: short stacking energy: -132.397 Base-Backbone interact. energy: 0.874 local terms energy: -132.608734 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -507.222579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.222579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.791880 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -142.489 Base-Backbone interact. energy: 3.255 local terms energy: -128.439236 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -467.893469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.893469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.540173 (E_RNA) where: Base-Base interactions energy: -341.246 where: short stacking energy: -123.332 Base-Backbone interact. energy: 0.316 local terms energy: -130.610048 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -417.140646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.140646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.763151 (E_RNA) where: Base-Base interactions energy: -302.921 where: short stacking energy: -115.238 Base-Backbone interact. energy: 1.858 local terms energy: -122.700625 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -557.467491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.467491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.185545 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -150.763 Base-Backbone interact. energy: 0.885 local terms energy: -152.020347 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 1.718 (S_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: 77 Temperature: 0.950000 Total energy: -569.902076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.902076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.621257 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -154.077 Base-Backbone interact. energy: -1.167 local terms energy: -153.994829 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.719 (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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -550.362741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.362741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777536 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.549 local terms energy: -145.840709 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -536.402692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020259 (E_RNA) where: Base-Base interactions energy: -399.617 where: short stacking energy: -146.190 Base-Backbone interact. energy: 0.625 local terms energy: -138.027439 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -524.352827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.352827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.189020 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -143.472 Base-Backbone interact. energy: 0.610 local terms energy: -132.072839 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -39.097 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -524.595015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.595015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.981115 (E_RNA) where: Base-Base interactions energy: -374.956 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.355 local terms energy: -153.669979 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -488.230005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.230005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.509222 (E_RNA) where: Base-Base interactions energy: -354.916 where: short stacking energy: -123.918 Base-Backbone interact. energy: 2.836 local terms energy: -139.902968 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -502.499773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.499773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.864281 (E_RNA) where: Base-Base interactions energy: -372.290 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.847 local terms energy: -130.727009 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -462.605140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.605140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.426848 (E_RNA) where: Base-Base interactions energy: -342.959 where: short stacking energy: -128.277 Base-Backbone interact. energy: -0.210 local terms energy: -122.257411 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -412.040549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.040549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.992841 (E_RNA) where: Base-Base interactions energy: -314.596 where: short stacking energy: -109.813 Base-Backbone interact. energy: -0.813 local terms energy: -109.583332 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 12.952 (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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -587.055988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371918 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.700 local terms energy: -156.247972 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -553.505448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.251512 (E_RNA) where: Base-Base interactions energy: -413.100 where: short stacking energy: -154.676 Base-Backbone interact. energy: 0.027 local terms energy: -141.178437 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -38.423 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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -553.191557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486093 (E_RNA) where: Base-Base interactions energy: -403.771 where: short stacking energy: -151.766 Base-Backbone interact. energy: 0.638 local terms energy: -150.353201 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -532.513701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.513701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.046034 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -143.589 Base-Backbone interact. energy: 0.985 local terms energy: -144.083403 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -526.482749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.482749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235223 (E_RNA) where: Base-Base interactions energy: -387.469 where: short stacking energy: -143.614 Base-Backbone interact. energy: 0.865 local terms energy: -143.631766 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -513.323364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095265 (E_RNA) where: Base-Base interactions energy: -373.305 where: short stacking energy: -141.351 Base-Backbone interact. energy: -1.069 local terms energy: -142.720999 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -508.345715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.345715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.736766 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -131.223 Base-Backbone interact. energy: 0.877 local terms energy: -132.181167 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -470.355225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.355225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.478883 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -135.068 Base-Backbone interact. energy: 0.006 local terms energy: -122.411821 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -469.081951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.081951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.501344 (E_RNA) where: Base-Base interactions energy: -347.545 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.602 local terms energy: -122.353949 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -392.909867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.909867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.323730 (E_RNA) where: Base-Base interactions energy: -300.900 where: short stacking energy: -115.913 Base-Backbone interact. energy: 0.115 local terms energy: -100.538237 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -584.533151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811068 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -159.854 Base-Backbone interact. energy: -1.438 local terms energy: -157.897551 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -557.794058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765262 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -154.718 Base-Backbone interact. energy: 0.087 local terms energy: -152.338140 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -37.929 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -547.476339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.591182 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -140.212 Base-Backbone interact. energy: 0.821 local terms energy: -146.878572 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 1.115 (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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -541.576462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.576462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.736082 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -149.685 Base-Backbone interact. energy: 1.085 local terms energy: -140.886150 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -40.377 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -518.492248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.492248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.376962 (E_RNA) where: Base-Base interactions energy: -375.501 where: short stacking energy: -136.380 Base-Backbone interact. energy: 1.394 local terms energy: -147.207447 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -533.254928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.254928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.559457 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.727 local terms energy: -141.417866 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -512.119770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.119770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.071966 (E_RNA) where: Base-Base interactions energy: -373.753 where: short stacking energy: -142.918 Base-Backbone interact. energy: 1.741 local terms energy: -143.059426 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -40.023 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: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -475.121600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.121600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.071817 (E_RNA) where: Base-Base interactions energy: -352.382 where: short stacking energy: -135.221 Base-Backbone interact. energy: 0.886 local terms energy: -126.599738 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -453.467569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.467569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.607634 (E_RNA) where: Base-Base interactions energy: -330.961 where: short stacking energy: -125.858 Base-Backbone interact. energy: -0.016 local terms energy: -129.595922 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -408.657386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.657386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.957406 (E_RNA) where: Base-Base interactions energy: -298.426 where: short stacking energy: -102.610 Base-Backbone interact. energy: 1.251 local terms energy: -120.782319 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 9.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -575.356661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723585 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -159.727 Base-Backbone interact. energy: 0.022 local terms energy: -150.593718 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -559.214825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.214825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.282584 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -152.386 Base-Backbone interact. energy: 1.023 local terms energy: -141.516077 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -40.175 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: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -544.982652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.982652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.730766 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -139.926 Base-Backbone interact. energy: -1.017 local terms energy: -143.136771 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 2.748 (S_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: -555.151808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.151808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989150 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -150.583 Base-Backbone interact. energy: -1.367 local terms energy: -143.870909 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -39.517 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -527.208044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.208044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547759 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -146.593 Base-Backbone interact. energy: 6.027 local terms energy: -143.975057 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -39.016 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: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -518.839803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.918784 (E_RNA) where: Base-Base interactions energy: -384.140 where: short stacking energy: -138.611 Base-Backbone interact. energy: -0.946 local terms energy: -135.832670 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.657 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -519.571310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.571310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.879541 (E_RNA) where: Base-Base interactions energy: -382.151 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.398 local terms energy: -138.330439 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -37.151 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: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -495.413331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.413331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.028327 (E_RNA) where: Base-Base interactions energy: -366.758 where: short stacking energy: -135.893 Base-Backbone interact. energy: 0.756 local terms energy: -131.026224 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -459.853912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.853912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.845035 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -130.499 Base-Backbone interact. energy: -0.143 local terms energy: -113.211538 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -402.838234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.838234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.339540 (E_RNA) where: Base-Base interactions energy: -298.954 where: short stacking energy: -110.061 Base-Backbone interact. energy: 1.254 local terms energy: -112.639743 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 7.501 (S_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: 81 Temperature: 0.900000 Total energy: -580.029655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.029655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250837 (E_RNA) where: Base-Base interactions energy: -427.968 where: short stacking energy: -163.160 Base-Backbone interact. energy: 0.210 local terms energy: -152.863181 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -565.748876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.207765 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.497 local terms energy: -151.240899 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -39.743 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: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -561.593964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.593964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.095615 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -150.548 Base-Backbone interact. energy: 0.976 local terms energy: -152.358183 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -42.504 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: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -548.059401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.468729 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -141.474 Base-Backbone interact. energy: 0.238 local terms energy: -145.674640 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -39.718 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: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -538.684625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.684625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.162638 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -154.380 Base-Backbone interact. energy: 0.338 local terms energy: -146.126417 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.972 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -514.904703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.904703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918885 (E_RNA) where: Base-Base interactions energy: -388.876 where: short stacking energy: -144.966 Base-Backbone interact. energy: 2.232 local terms energy: -132.275104 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -513.516015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.516015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.272927 (E_RNA) where: Base-Base interactions energy: -377.923 where: short stacking energy: -131.263 Base-Backbone interact. energy: -0.132 local terms energy: -136.388995 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -504.007934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.007934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.902790 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.425 local terms energy: -131.745378 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -469.046581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.046581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.263263 (E_RNA) where: Base-Base interactions energy: -347.193 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.962 local terms energy: -125.107869 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -388.981969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.981969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.952318 (E_RNA) where: Base-Base interactions energy: -294.773 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.972 local terms energy: -100.206980 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 6.970 (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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -584.192415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421061 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.612 local terms energy: -164.012913 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -45.774 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: 82 Temperature: 0.950000 Total energy: -555.054405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545528 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -150.679 Base-Backbone interact. energy: 1.539 local terms energy: -144.705531 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -39.885 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -552.013416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.013416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.885322 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.627 local terms energy: -148.796775 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -43.255 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -556.856042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.856042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491087 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -149.917 Base-Backbone interact. energy: -1.051 local terms energy: -148.319093 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -547.539218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.539218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.219535 (E_RNA) where: Base-Base interactions energy: -402.354 where: short stacking energy: -152.909 Base-Backbone interact. energy: -1.095 local terms energy: -146.760973 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -512.341227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.341227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.731733 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -146.966 Base-Backbone interact. energy: 0.715 local terms energy: -140.253616 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -508.014886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.014886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.177064 (E_RNA) where: Base-Base interactions energy: -371.544 where: short stacking energy: -137.470 Base-Backbone interact. energy: -1.289 local terms energy: -137.344174 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -40.430 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: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -477.274274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.274274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.382026 (E_RNA) where: Base-Base interactions energy: -355.144 where: short stacking energy: -135.448 Base-Backbone interact. energy: 1.808 local terms energy: -129.321358 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -461.790786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.790786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.197832 (E_RNA) where: Base-Base interactions energy: -355.900 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.237 local terms energy: -110.061282 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: 1.807 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -391.172804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.172804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.614238 (E_RNA) where: Base-Base interactions energy: -305.911 where: short stacking energy: -110.740 Base-Backbone interact. energy: -0.354 local terms energy: -97.348970 where: bonds (distance) C4'-P energy: -7.051 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 12.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -582.239758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.507414 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.448 local terms energy: -155.175380 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -560.475291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873793 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.087 local terms energy: -154.565186 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -560.331967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.331967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.744816 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -145.815 Base-Backbone interact. energy: 3.857 local terms energy: -145.019794 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -551.578531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.996544 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -150.750 Base-Backbone interact. energy: 1.973 local terms energy: -141.521750 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -545.490876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.490876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.944805 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -154.643 Base-Backbone interact. energy: -1.060 local terms energy: -152.064088 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -515.442276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.442276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.138965 (E_RNA) where: Base-Base interactions energy: -373.857 where: short stacking energy: -132.128 Base-Backbone interact. energy: 1.186 local terms energy: -144.467493 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -518.562016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.562016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.250393 (E_RNA) where: Base-Base interactions energy: -376.156 where: short stacking energy: -137.013 Base-Backbone interact. energy: 3.787 local terms energy: -147.881140 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -503.286763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.286763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.901419 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -136.947 Base-Backbone interact. energy: -1.684 local terms energy: -128.907805 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -452.310663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.310663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.812696 (E_RNA) where: Base-Base interactions energy: -336.131 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.635 local terms energy: -118.046764 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.914 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -405.303268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.303268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.710373 (E_RNA) where: Base-Base interactions energy: -302.938 where: short stacking energy: -106.341 Base-Backbone interact. energy: -1.436 local terms energy: -110.336236 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 9.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -570.129004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.808526 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -153.094 Base-Backbone interact. energy: 3.269 local terms energy: -158.374853 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -38.208 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -570.178004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.178004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.341621 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.244 local terms energy: -154.674774 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -551.206327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.485813 (E_RNA) where: Base-Base interactions energy: -410.193 where: short stacking energy: -154.769 Base-Backbone interact. energy: 2.664 local terms energy: -143.968777 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -552.234687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.234687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.742367 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -153.904 Base-Backbone interact. energy: 1.531 local terms energy: -146.017793 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -40.043 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: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -521.474649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.474649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.358592 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -143.993 Base-Backbone interact. energy: 1.174 local terms energy: -128.837515 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -526.423569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.423569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.499136 (E_RNA) where: Base-Base interactions energy: -389.307 where: short stacking energy: -137.422 Base-Backbone interact. energy: 4.481 local terms energy: -142.673648 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -510.154082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.154082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.594678 (E_RNA) where: Base-Base interactions energy: -363.379 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.752 local terms energy: -149.464423 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -510.638081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.638081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.713868 (E_RNA) where: Base-Base interactions energy: -375.593 where: short stacking energy: -141.108 Base-Backbone interact. energy: 2.166 local terms energy: -138.286476 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -448.381412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.381412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.565399 (E_RNA) where: Base-Base interactions energy: -335.252 where: short stacking energy: -122.974 Base-Backbone interact. energy: 0.461 local terms energy: -119.774282 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -386.312126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.312126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.700650 (E_RNA) where: Base-Base interactions energy: -287.844 where: short stacking energy: -107.543 Base-Backbone interact. energy: -2.732 local terms energy: -109.124303 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 13.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -570.288724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.288724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688963 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.803 local terms energy: -153.346233 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -42.691 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -579.326367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973780 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.445 local terms energy: -158.623033 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.647 (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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -537.481255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.481255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.455363 (E_RNA) where: Base-Base interactions energy: -397.873 where: short stacking energy: -148.910 Base-Backbone interact. energy: 2.507 local terms energy: -143.249824 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -529.225009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.225009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.597478 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -140.408 Base-Backbone interact. energy: 0.280 local terms energy: -133.859232 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -38.821 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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -532.034026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.034026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407161 (E_RNA) where: Base-Base interactions energy: -393.177 where: short stacking energy: -141.860 Base-Backbone interact. energy: 0.036 local terms energy: -140.265744 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -535.658586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923775 (E_RNA) where: Base-Base interactions energy: -398.057 where: short stacking energy: -141.873 Base-Backbone interact. energy: 0.000 local terms energy: -137.867039 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -40.080 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: 85 Temperature: 1.200000 Total energy: -504.897483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.897483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.552292 (E_RNA) where: Base-Base interactions energy: -368.865 where: short stacking energy: -133.899 Base-Backbone interact. energy: 0.421 local terms energy: -139.877902 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -497.394818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.394818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.648281 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.681 local terms energy: -133.407449 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -433.579180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.579180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.519307 (E_RNA) where: Base-Base interactions energy: -324.058 where: short stacking energy: -114.150 Base-Backbone interact. energy: 0.099 local terms energy: -118.560704 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -372.931608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.931608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.237861 (E_RNA) where: Base-Base interactions energy: -267.882 where: short stacking energy: -91.479 Base-Backbone interact. energy: -0.247 local terms energy: -112.108956 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -568.962439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.106141 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -157.077 Base-Backbone interact. energy: 0.167 local terms energy: -155.415966 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -570.146821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.146821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.300521 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.647 local terms energy: -152.091815 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -46.396 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -546.584038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972274 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -152.352 Base-Backbone interact. energy: 2.695 local terms energy: -141.438980 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -541.602457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.602457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.568312 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -148.794 Base-Backbone interact. energy: 0.985 local terms energy: -142.764043 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -543.874914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.874914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.749191 (E_RNA) where: Base-Base interactions energy: -401.055 where: short stacking energy: -144.101 Base-Backbone interact. energy: 0.444 local terms energy: -144.138267 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -43.273 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: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -538.454669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.210909 (E_RNA) where: Base-Base interactions energy: -395.587 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.812 local terms energy: -143.403849 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.756 (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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -496.333860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.844254 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.706 local terms energy: -142.961307 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -469.943207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.943207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.678366 (E_RNA) where: Base-Base interactions energy: -349.319 where: short stacking energy: -125.268 Base-Backbone interact. energy: -0.377 local terms energy: -120.982204 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -445.385856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.385856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.656777 (E_RNA) where: Base-Base interactions energy: -337.209 where: short stacking energy: -119.656 Base-Backbone interact. energy: 0.440 local terms energy: -111.887826 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 3.271 (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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -381.304467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.304467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.693244 (E_RNA) where: Base-Base interactions energy: -292.799 where: short stacking energy: -115.455 Base-Backbone interact. energy: 3.423 local terms energy: -108.317433 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 16.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -575.263116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.587612 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -154.277 Base-Backbone interact. energy: 1.834 local terms energy: -160.366713 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -552.906374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.906374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.300232 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.060 local terms energy: -143.301221 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -579.862864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.862864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.295621 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.534 local terms energy: -156.808713 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -44.124 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -555.820034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.820034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371426 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.146 local terms energy: -148.477889 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -515.010104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.010104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.842485 (E_RNA) where: Base-Base interactions energy: -378.639 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.194 local terms energy: -137.115897 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -532.148151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.108221 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.515 local terms energy: -139.101354 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 1.960 (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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -529.348237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.348237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.091747 (E_RNA) where: Base-Base interactions energy: -385.823 where: short stacking energy: -147.555 Base-Backbone interact. energy: 1.810 local terms energy: -146.078904 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -464.610174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.610174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.812061 (E_RNA) where: Base-Base interactions energy: -354.671 where: short stacking energy: -122.251 Base-Backbone interact. energy: 0.646 local terms energy: -111.786830 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -31.329 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -467.262237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.262237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.280345 (E_RNA) where: Base-Base interactions energy: -344.647 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.036 local terms energy: -126.596995 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -359.289600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.289600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.413479 (E_RNA) where: Base-Base interactions energy: -250.240 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.833 local terms energy: -123.340492 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 15.124 (S_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: 88 Temperature: 0.900000 Total energy: -576.917000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.917000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168486 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.410 local terms energy: -154.490791 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -39.529 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: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -554.414656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.414656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340281 (E_RNA) where: Base-Base interactions energy: -406.520 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.070 local terms energy: -148.750660 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -38.205 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -564.940384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.940384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.523769 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.168 local terms energy: -152.474564 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -560.796289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.796289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284906 (E_RNA) where: Base-Base interactions energy: -414.493 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.271 local terms energy: -146.553123 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -539.749625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.749625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.115788 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -151.330 Base-Backbone interact. energy: 4.857 local terms energy: -138.280519 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -527.366635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.366635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.957277 (E_RNA) where: Base-Base interactions energy: -389.682 where: short stacking energy: -137.621 Base-Backbone interact. energy: -0.680 local terms energy: -138.595363 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -501.950331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.950331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.859402 (E_RNA) where: Base-Base interactions energy: -380.267 where: short stacking energy: -142.256 Base-Backbone interact. energy: 5.131 local terms energy: -129.125553 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -506.784421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.784421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.595602 (E_RNA) where: Base-Base interactions energy: -377.320 where: short stacking energy: -140.091 Base-Backbone interact. energy: 0.223 local terms energy: -130.499496 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -41.606 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -471.173310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.173310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.396792 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -129.493 Base-Backbone interact. energy: 0.615 local terms energy: -114.031358 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -36.383 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -353.424228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.424228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.252742 (E_RNA) where: Base-Base interactions energy: -265.672 where: short stacking energy: -99.534 Base-Backbone interact. energy: 2.140 local terms energy: -106.720737 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 16.829 (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: 89 Temperature: 0.900000 Total energy: -571.789819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209783 (E_RNA) where: Base-Base interactions energy: -427.382 where: short stacking energy: -155.559 Base-Backbone interact. energy: 0.006 local terms energy: -144.833671 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -41.692 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -566.751275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.751275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081067 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.248 local terms energy: -147.732967 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -530.213670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.213670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.649489 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -141.550 Base-Backbone interact. energy: 0.221 local terms energy: -139.873318 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -565.630427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.630427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.071593 (E_RNA) where: Base-Base interactions energy: -413.687 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.346 local terms energy: -152.039147 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -544.893540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.893540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281803 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -150.686 Base-Backbone interact. energy: 1.032 local terms energy: -143.278072 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -515.689987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.689987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.028818 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -139.016 Base-Backbone interact. energy: 0.878 local terms energy: -134.992403 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.940 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -497.083311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.083311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.562834 (E_RNA) where: Base-Base interactions energy: -364.029 where: short stacking energy: -130.822 Base-Backbone interact. energy: -0.182 local terms energy: -134.902018 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -500.903242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.903242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.823860 (E_RNA) where: Base-Base interactions energy: -364.152 where: short stacking energy: -131.852 Base-Backbone interact. energy: -1.101 local terms energy: -138.571229 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -474.420382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.420382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.738734 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -124.681 Base-Backbone interact. energy: 0.266 local terms energy: -128.550780 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 5.318 (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: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -410.073870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.073870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.610643 (E_RNA) where: Base-Base interactions energy: -316.261 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.454 local terms energy: -115.895236 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 22.537 (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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -574.074427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439262 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.879 local terms energy: -143.768836 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -564.828684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.828684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.188375 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -156.544 Base-Backbone interact. energy: 0.529 local terms energy: -143.244284 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -569.634575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134565 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.750 local terms energy: -149.651171 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -45.053 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -534.521535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.521535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.267904 (E_RNA) where: Base-Base interactions energy: -398.879 where: short stacking energy: -150.848 Base-Backbone interact. energy: 0.169 local terms energy: -138.558267 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -545.302474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.302474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.846456 (E_RNA) where: Base-Base interactions energy: -405.438 where: short stacking energy: -145.140 Base-Backbone interact. energy: 0.804 local terms energy: -141.212027 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -41.585 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -511.980767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.980767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.887221 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -144.180 Base-Backbone interact. energy: 0.337 local terms energy: -127.308979 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -522.366589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.366589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.244297 (E_RNA) where: Base-Base interactions energy: -381.504 where: short stacking energy: -139.222 Base-Backbone interact. energy: -1.081 local terms energy: -140.659433 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -40.280 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -491.927285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.927285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.832726 (E_RNA) where: Base-Base interactions energy: -364.589 where: short stacking energy: -127.504 Base-Backbone interact. energy: 2.783 local terms energy: -131.086602 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -447.042455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.042455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.863575 (E_RNA) where: Base-Base interactions energy: -330.940 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.372 local terms energy: -126.551722 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 10.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -457.399785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.399785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.010588 (E_RNA) where: Base-Base interactions energy: -350.046 where: short stacking energy: -126.764 Base-Backbone interact. energy: -0.559 local terms energy: -111.405257 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -35.185 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: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -572.704995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.704995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048360 (E_RNA) where: Base-Base interactions energy: -412.938 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.279 local terms energy: -160.977570 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -570.092898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.092898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.596919 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.610 local terms energy: -150.022430 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -552.736193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337522 (E_RNA) where: Base-Base interactions energy: -405.876 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.429 local terms energy: -147.032593 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -39.198 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -544.382193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.382193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.916563 (E_RNA) where: Base-Base interactions energy: -399.847 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.390 local terms energy: -144.679669 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -522.312430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.312430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.481373 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -141.249 Base-Backbone interact. energy: 0.868 local terms energy: -139.993459 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -527.415813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.415813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785767 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.917 local terms energy: -152.608222 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -511.049934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.049934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.980241 (E_RNA) where: Base-Base interactions energy: -379.245 where: short stacking energy: -140.090 Base-Backbone interact. energy: 0.500 local terms energy: -135.234902 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -489.274331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.013586 (E_RNA) where: Base-Base interactions energy: -363.564 where: short stacking energy: -131.982 Base-Backbone interact. energy: 1.256 local terms energy: -129.274478 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -471.127094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.127094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.406433 (E_RNA) where: Base-Base interactions energy: -342.656 where: short stacking energy: -121.712 Base-Backbone interact. energy: -0.421 local terms energy: -130.329032 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -451.757735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.757735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.039151 (E_RNA) where: Base-Base interactions energy: -341.474 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.412 local terms energy: -113.152938 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -587.800843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147041 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.426 local terms energy: -161.789100 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -562.159236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.159236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909948 (E_RNA) where: Base-Base interactions energy: -424.086 where: short stacking energy: -156.058 Base-Backbone interact. energy: 0.327 local terms energy: -139.150572 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -43.443 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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -548.863560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075761 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.293 local terms energy: -138.199515 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -40.064 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: 92 Temperature: 1.050000 Total energy: -553.180650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.180650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.333470 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -150.535 Base-Backbone interact. energy: -1.004 local terms energy: -140.758065 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -41.705 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -550.092060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.092060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390044 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -151.078 Base-Backbone interact. energy: 4.957 local terms energy: -142.348909 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -517.432223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.432223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.040771 (E_RNA) where: Base-Base interactions energy: -375.877 where: short stacking energy: -133.066 Base-Backbone interact. energy: -1.248 local terms energy: -142.915247 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -39.096 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: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -510.171376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.134537 (E_RNA) where: Base-Base interactions energy: -371.843 where: short stacking energy: -131.703 Base-Backbone interact. energy: 4.485 local terms energy: -144.244387 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -501.638301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.638301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.380841 (E_RNA) where: Base-Base interactions energy: -361.871 where: short stacking energy: -135.368 Base-Backbone interact. energy: 0.183 local terms energy: -142.279520 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -476.343313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.343313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.120049 (E_RNA) where: Base-Base interactions energy: -364.270 where: short stacking energy: -128.778 Base-Backbone interact. energy: 4.527 local terms energy: -117.377332 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -36.514 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -471.786740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.786740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.080581 (E_RNA) where: Base-Base interactions energy: -344.183 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.403 local terms energy: -128.494713 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -590.101663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.101663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257806 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.956 local terms energy: -160.392681 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -546.240010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557858 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -146.637 Base-Backbone interact. energy: 0.612 local terms energy: -150.353626 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -42.013 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -564.395063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.395063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837455 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.083 local terms energy: -153.535935 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -42.273 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -551.406219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.406219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891146 (E_RNA) where: Base-Base interactions energy: -400.182 where: short stacking energy: -142.664 Base-Backbone interact. energy: -0.436 local terms energy: -151.272606 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -39.433 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: 93 Temperature: 1.100000 Total energy: -537.852144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343775 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -148.592 Base-Backbone interact. energy: 0.285 local terms energy: -138.384314 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -516.224238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.224238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.396742 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.685 local terms energy: -137.960126 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -512.041653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.041653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.282947 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -134.747 Base-Backbone interact. energy: 2.374 local terms energy: -133.050908 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -476.228126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.228126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.722043 (E_RNA) where: Base-Base interactions energy: -358.556 where: short stacking energy: -132.976 Base-Backbone interact. energy: 0.067 local terms energy: -120.232957 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -478.968145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.968145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.066603 (E_RNA) where: Base-Base interactions energy: -369.623 where: short stacking energy: -139.146 Base-Backbone interact. energy: 1.174 local terms energy: -118.420527 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -470.428213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.428213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.403287 (E_RNA) where: Base-Base interactions energy: -355.132 where: short stacking energy: -121.454 Base-Backbone interact. energy: 2.527 local terms energy: -119.798587 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 1.975 (S_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: 94 Temperature: 0.900000 Total energy: -588.715573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.091452 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.426 local terms energy: -163.741294 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -554.227941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.506968 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.682 local terms energy: -143.718184 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -551.255606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.566009 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -148.615 Base-Backbone interact. energy: 1.392 local terms energy: -142.984897 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -40.082 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -549.816163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.864639 (E_RNA) where: Base-Base interactions energy: -398.189 where: short stacking energy: -149.400 Base-Backbone interact. energy: 1.091 local terms energy: -154.518044 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 1.048 (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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -539.773158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.773158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.122999 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.620 local terms energy: -139.468033 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -538.470764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.470764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.068886 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -148.698 Base-Backbone interact. energy: 5.359 local terms energy: -147.943666 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -506.934148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.934148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.463366 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -137.691 Base-Backbone interact. energy: 2.053 local terms energy: -132.081284 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -490.679729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.679729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.483363 (E_RNA) where: Base-Base interactions energy: -361.935 where: short stacking energy: -135.714 Base-Backbone interact. energy: -1.039 local terms energy: -129.509124 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -490.950882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.950882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.315010 (E_RNA) where: Base-Base interactions energy: -363.132 where: short stacking energy: -132.731 Base-Backbone interact. energy: 0.975 local terms energy: -130.555341 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -466.752174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.752174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.940798 (E_RNA) where: Base-Base interactions energy: -358.384 where: short stacking energy: -135.167 Base-Backbone interact. energy: 0.533 local terms energy: -114.453711 where: bonds (distance) C4'-P energy: -9.032 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -584.679282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.679282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.076647 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -161.540 Base-Backbone interact. energy: 0.246 local terms energy: -155.798306 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -560.894189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.894189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.050821 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -143.948 Base-Backbone interact. energy: 0.001 local terms energy: -151.904382 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -548.535178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.841216 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.402 local terms energy: -153.516509 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -553.205602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.349086 (E_RNA) where: Base-Base interactions energy: -405.454 where: short stacking energy: -150.651 Base-Backbone interact. energy: 0.655 local terms energy: -149.529277 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -524.015990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.015990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.673600 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -133.565 Base-Backbone interact. energy: -0.870 local terms energy: -142.805003 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -36.888 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -513.552740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.552740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.743517 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -145.293 Base-Backbone interact. energy: -4.028 local terms energy: -129.456896 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.680 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -522.027201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.027201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.258634 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -140.986 Base-Backbone interact. energy: 0.319 local terms energy: -131.889118 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -487.441187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.441187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.374289 (E_RNA) where: Base-Base interactions energy: -372.927 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.449 local terms energy: -116.608965 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -490.516858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.516858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.515414 (E_RNA) where: Base-Base interactions energy: -376.485 where: short stacking energy: -133.286 Base-Backbone interact. energy: -0.111 local terms energy: -114.919344 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -37.185 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: 95 Temperature: 1.350000 Total energy: -464.035616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.035616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.285314 (E_RNA) where: Base-Base interactions energy: -348.446 where: short stacking energy: -123.247 Base-Backbone interact. energy: 6.180 local terms energy: -125.019048 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -584.023359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.023359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.330688 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.468 local terms energy: -157.629350 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -550.890142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.890142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.250845 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -150.859 Base-Backbone interact. energy: 0.066 local terms energy: -144.180568 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -558.545636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.545636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943151 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -149.844 Base-Backbone interact. energy: 0.227 local terms energy: -150.764780 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -42.002 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -542.187004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.257772 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -147.514 Base-Backbone interact. energy: 3.572 local terms energy: -159.203054 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -524.437989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.437989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.977387 (E_RNA) where: Base-Base interactions energy: -397.306 where: short stacking energy: -140.902 Base-Backbone interact. energy: -0.264 local terms energy: -137.057805 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -521.240925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.240925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757490 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -135.174 Base-Backbone interact. energy: 1.983 local terms energy: -140.516076 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -490.414950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.414950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.180910 (E_RNA) where: Base-Base interactions energy: -367.592 where: short stacking energy: -128.207 Base-Backbone interact. energy: -0.021 local terms energy: -126.567560 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -511.497996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.497996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.922521 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -138.817 Base-Backbone interact. energy: -1.020 local terms energy: -127.946439 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -498.327929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.327929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.875192 (E_RNA) where: Base-Base interactions energy: -378.399 where: short stacking energy: -132.036 Base-Backbone interact. energy: 2.225 local terms energy: -123.701786 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -453.484297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.484297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.632007 (E_RNA) where: Base-Base interactions energy: -347.612 where: short stacking energy: -128.801 Base-Backbone interact. energy: 2.695 local terms energy: -113.873181 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -588.557901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744537 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.236 local terms energy: -157.499116 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -556.278661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.278661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453245 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.298 local terms energy: -144.313286 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -42.477 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: 97 Temperature: 1.000000 Total energy: -544.199257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.584055 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -150.549 Base-Backbone interact. energy: 1.576 local terms energy: -138.989723 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -544.458506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330053 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -148.335 Base-Backbone interact. energy: 0.691 local terms energy: -144.096412 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -534.655405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.655405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.145256 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.324 local terms energy: -140.545649 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -526.428107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.428107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.311026 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -142.122 Base-Backbone interact. energy: 0.691 local terms energy: -134.122413 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -39.162 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -519.259561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.259561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.715860 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -140.123 Base-Backbone interact. energy: 2.051 local terms energy: -128.513027 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -491.974142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.974142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.704313 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.353 local terms energy: -120.956202 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -487.799000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.032053 (E_RNA) where: Base-Base interactions energy: -348.670 where: short stacking energy: -124.148 Base-Backbone interact. energy: -2.297 local terms energy: -139.064868 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -442.028086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.028086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.258785 (E_RNA) where: Base-Base interactions energy: -322.525 where: short stacking energy: -122.863 Base-Backbone interact. energy: -0.346 local terms energy: -128.245600 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -584.465795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.465795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577157 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -157.802 Base-Backbone interact. energy: 0.462 local terms energy: -158.609756 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -44.778 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -555.582233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.582233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.062978 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -149.819 Base-Backbone interact. energy: 1.513 local terms energy: -143.649552 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -546.716322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469702 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -148.452 Base-Backbone interact. energy: 0.411 local terms energy: -147.765398 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -549.069554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009953 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.353 local terms energy: -145.947986 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -536.065039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.065039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514341 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.961 local terms energy: -129.579963 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -40.547 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -534.208910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.208910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.744187 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -139.185 Base-Backbone interact. energy: 0.324 local terms energy: -151.588831 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -511.140632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.140632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.461101 (E_RNA) where: Base-Base interactions energy: -378.424 where: short stacking energy: -137.892 Base-Backbone interact. energy: 0.073 local terms energy: -135.246212 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -480.227043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.227043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.209103 (E_RNA) where: Base-Base interactions energy: -347.782 where: short stacking energy: -128.248 Base-Backbone interact. energy: -0.469 local terms energy: -135.957681 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -481.201235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.201235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.217153 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -123.720 Base-Backbone interact. energy: -0.677 local terms energy: -121.423978 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -494.973554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.973554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.362171 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -132.156 Base-Backbone interact. energy: -0.764 local terms energy: -125.826654 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -579.075631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586517 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.278 local terms energy: -156.931289 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -563.827963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120297 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.261 local terms energy: -157.358204 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -567.301874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750420 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -154.875 Base-Backbone interact. energy: 1.172 local terms energy: -148.914124 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -44.325 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: 99 Temperature: 1.050000 Total energy: -533.183021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.183021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.913190 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.278 local terms energy: -149.777636 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -541.081445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.081445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144667 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -150.585 Base-Backbone interact. energy: 4.885 local terms energy: -143.794115 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -41.450 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -506.905703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.905703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.854636 (E_RNA) where: Base-Base interactions energy: -366.803 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.950 local terms energy: -144.101215 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -43.867 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -509.740756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.740756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.277314 (E_RNA) where: Base-Base interactions energy: -387.334 where: short stacking energy: -140.907 Base-Backbone interact. energy: 0.289 local terms energy: -126.751929 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -495.256408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.256408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.553276 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -145.134 Base-Backbone interact. energy: 0.228 local terms energy: -134.687216 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -500.283301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.283301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.213408 (E_RNA) where: Base-Base interactions energy: -368.977 where: short stacking energy: -133.159 Base-Backbone interact. energy: 1.674 local terms energy: -135.910333 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -478.987057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.987057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.956869 (E_RNA) where: Base-Base interactions energy: -351.567 where: short stacking energy: -122.673 Base-Backbone interact. energy: 0.852 local terms energy: -129.242414 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -40.071 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: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -565.053077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.053077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441542 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -151.833 Base-Backbone interact. energy: 0.572 local terms energy: -163.088822 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -577.335424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.335424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.938663 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.941 local terms energy: -159.760154 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -555.580770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.976883 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.002 local terms energy: -153.508541 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -541.423253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.423253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.997814 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -147.638 Base-Backbone interact. energy: 0.073 local terms energy: -147.556812 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -39.097 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: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -526.747270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.747270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.206676 (E_RNA) where: Base-Base interactions energy: -384.738 where: short stacking energy: -144.774 Base-Backbone interact. energy: 0.581 local terms energy: -144.049435 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.147 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -509.206266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.206266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.741812 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -140.724 Base-Backbone interact. energy: 0.343 local terms energy: -121.585400 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -491.908944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.908944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.368101 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.642 local terms energy: -125.610021 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 3.459 (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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -497.612021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.612021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.611067 (E_RNA) where: Base-Base interactions energy: -357.712 where: short stacking energy: -132.638 Base-Backbone interact. energy: -0.761 local terms energy: -140.793712 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -501.969350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.969350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.694685 (E_RNA) where: Base-Base interactions energy: -379.716 where: short stacking energy: -135.784 Base-Backbone interact. energy: 0.946 local terms energy: -123.924880 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -37.068 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: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -490.877922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.877922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.764559 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -131.607 Base-Backbone interact. energy: -0.287 local terms energy: -121.388005 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 3.887 (S_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: -564.619856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.619856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353774 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.323 local terms energy: -150.317679 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -591.667062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.091482 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.457 local terms energy: -167.379626 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -551.062410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.062410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637933 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -149.085 Base-Backbone interact. energy: 0.800 local terms energy: -147.482430 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -541.115680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.115680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.515724 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -150.857 Base-Backbone interact. energy: 1.092 local terms energy: -143.289954 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -521.923302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.923302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.860297 (E_RNA) where: Base-Base interactions energy: -381.149 where: short stacking energy: -140.740 Base-Backbone interact. energy: 1.622 local terms energy: -144.333183 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 1.937 (S_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: -504.229398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.229398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.063682 (E_RNA) where: Base-Base interactions energy: -371.328 where: short stacking energy: -131.196 Base-Backbone interact. energy: -0.727 local terms energy: -133.009133 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -36.775 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -511.905386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.905386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.468416 (E_RNA) where: Base-Base interactions energy: -386.351 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.073 local terms energy: -127.044657 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 1.563 (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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -493.904308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.904308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.623928 (E_RNA) where: Base-Base interactions energy: -364.678 where: short stacking energy: -143.247 Base-Backbone interact. energy: -1.911 local terms energy: -132.034542 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -502.376764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.376764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.736243 (E_RNA) where: Base-Base interactions energy: -364.187 where: short stacking energy: -128.335 Base-Backbone interact. energy: -1.007 local terms energy: -138.541664 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -496.869076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.869076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663183 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -137.689 Base-Backbone interact. energy: -1.124 local terms energy: -123.999034 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -581.423239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817770 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.606 local terms energy: -160.996135 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -559.593924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.933319 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -155.339 Base-Backbone interact. energy: 2.366 local terms energy: -149.463020 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -41.878 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -554.347095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.347095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.896277 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -148.443 Base-Backbone interact. energy: 2.854 local terms energy: -146.955416 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -41.628 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: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -542.684470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.684470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.140039 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -142.725 Base-Backbone interact. energy: 0.076 local terms energy: -144.184959 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -533.652916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.652916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.621772 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -146.143 Base-Backbone interact. energy: 0.093 local terms energy: -134.741751 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -495.874897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.874897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.982204 (E_RNA) where: Base-Base interactions energy: -380.376 where: short stacking energy: -134.667 Base-Backbone interact. energy: -0.311 local terms energy: -119.618812 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -516.159521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.159521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.014269 (E_RNA) where: Base-Base interactions energy: -386.197 where: short stacking energy: -137.693 Base-Backbone interact. energy: -1.584 local terms energy: -132.233528 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 3.855 (S_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: 102 Temperature: 1.250000 Total energy: -488.478379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.478379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216855 (E_RNA) where: Base-Base interactions energy: -363.526 where: short stacking energy: -143.206 Base-Backbone interact. energy: -1.103 local terms energy: -127.587653 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -499.685778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.685778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.834282 (E_RNA) where: Base-Base interactions energy: -364.452 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.305 local terms energy: -136.076937 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -497.294499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.294499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.187196 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -145.478 Base-Backbone interact. energy: 1.019 local terms energy: -117.818288 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -585.462544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852727 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.209 local terms energy: -158.613079 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -43.599 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: 103 Temperature: 0.950000 Total energy: -565.013428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.013428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617211 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -159.319 Base-Backbone interact. energy: 0.339 local terms energy: -148.083084 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -41.217 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: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -558.769202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.131140 (E_RNA) where: Base-Base interactions energy: -406.816 where: short stacking energy: -148.718 Base-Backbone interact. energy: 0.137 local terms energy: -153.369947 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -563.208873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.208873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707238 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.476 local terms energy: -150.774495 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -520.637176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.637176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.789635 (E_RNA) where: Base-Base interactions energy: -382.243 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.145 local terms energy: -139.401681 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -38.058 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: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -531.813319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.813319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.123282 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.738 local terms energy: -133.332836 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -40.399 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: 103 Temperature: 1.200000 Total energy: -504.486168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.486168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.053458 (E_RNA) where: Base-Base interactions energy: -372.245 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.069 local terms energy: -136.057596 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -519.286122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.286122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.515013 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -146.098 Base-Backbone interact. energy: 0.903 local terms energy: -124.709463 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -498.378395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.378395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.630037 (E_RNA) where: Base-Base interactions energy: -362.583 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.218 local terms energy: -137.829064 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -493.162232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.162232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.351069 (E_RNA) where: Base-Base interactions energy: -359.897 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.057 local terms energy: -136.158875 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -595.053275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.053275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348499 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.394 local terms energy: -165.898809 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -44.873 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: 104 Temperature: 0.950000 Total energy: -566.833688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.573209 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -156.214 Base-Backbone interact. energy: 1.197 local terms energy: -154.026982 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -562.909339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.909339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.328884 (E_RNA) where: Base-Base interactions energy: -416.740 where: short stacking energy: -154.798 Base-Backbone interact. energy: 0.655 local terms energy: -148.811777 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -543.719122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.719122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.889266 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -152.274 Base-Backbone interact. energy: 2.914 local terms energy: -138.070331 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -42.116 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -528.200942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.200942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.150557 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -139.240 Base-Backbone interact. energy: 1.471 local terms energy: -143.543387 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -40.629 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -534.574343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.574343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.283673 (E_RNA) where: Base-Base interactions energy: -394.305 where: short stacking energy: -140.659 Base-Backbone interact. energy: 2.062 local terms energy: -145.040964 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -527.264616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.264616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.646893 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -145.609 Base-Backbone interact. energy: 0.561 local terms energy: -130.164920 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -506.092796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.092796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.728809 (E_RNA) where: Base-Base interactions energy: -371.927 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.159 local terms energy: -135.643000 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -38.915 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -506.772574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.772574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.329984 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.051 local terms energy: -141.041530 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -472.051901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.051901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.699463 (E_RNA) where: Base-Base interactions energy: -355.034 where: short stacking energy: -133.297 Base-Backbone interact. energy: 0.620 local terms energy: -121.285760 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 3.648 (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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -584.402818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585396 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.333 local terms energy: -157.431333 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -566.585608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.585608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.735564 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -152.664 Base-Backbone interact. energy: 1.310 local terms energy: -150.269350 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -43.243 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -553.851263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.851263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303074 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.335 local terms energy: -144.708225 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -43.271 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: 105 Temperature: 1.050000 Total energy: -538.635240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.635240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419188 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.049 local terms energy: -142.988168 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -39.819 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -538.825070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.825070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.233311 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.286 local terms energy: -141.059887 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -527.960690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.960690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.281382 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -136.083 Base-Backbone interact. energy: -0.993 local terms energy: -145.426196 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -531.331592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.331592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.207346 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.035 local terms energy: -141.257072 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -490.522202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.522202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.243124 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -125.058 Base-Backbone interact. energy: -1.509 local terms energy: -127.049167 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -490.920301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.920301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.449785 (E_RNA) where: Base-Base interactions energy: -366.477 where: short stacking energy: -136.641 Base-Backbone interact. energy: -0.192 local terms energy: -127.780747 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -474.661176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.661176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.499426 (E_RNA) where: Base-Base interactions energy: -356.570 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.318 local terms energy: -119.612145 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -570.299655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.063205 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -152.411 Base-Backbone interact. energy: 1.820 local terms energy: -155.400803 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -42.743 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -575.122948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.122948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659459 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.266 local terms energy: -155.325999 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -43.979 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -549.463463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.463463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519713 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.973 local terms energy: -143.999307 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -539.822294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.822294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.198372 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -142.247 Base-Backbone interact. energy: -0.251 local terms energy: -143.842387 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -41.023 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -558.442140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.442140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.704765 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -154.698 Base-Backbone interact. energy: 6.501 local terms energy: -147.245802 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -532.879189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.879189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.451163 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.055 local terms energy: -130.889902 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -511.458067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.458067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.338933 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -133.318 Base-Backbone interact. energy: 1.636 local terms energy: -143.152714 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -505.730207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.730207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.416091 (E_RNA) where: Base-Base interactions energy: -368.661 where: short stacking energy: -138.591 Base-Backbone interact. energy: 0.599 local terms energy: -139.354055 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -469.730007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.730007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.510125 (E_RNA) where: Base-Base interactions energy: -343.692 where: short stacking energy: -125.169 Base-Backbone interact. energy: -0.424 local terms energy: -129.394798 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 3.780 (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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -445.072971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.072971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.182468 (E_RNA) where: Base-Base interactions energy: -333.860 where: short stacking energy: -130.085 Base-Backbone interact. energy: 0.661 local terms energy: -115.982755 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -573.721184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.721184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.885279 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -161.068 Base-Backbone interact. energy: 0.295 local terms energy: -146.990705 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -571.465882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719403 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.300 local terms energy: -144.554428 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -549.218119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.218119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160486 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -152.206 Base-Backbone interact. energy: 1.278 local terms energy: -146.949667 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -569.496488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.496488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.716116 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -154.703 Base-Backbone interact. energy: 0.157 local terms energy: -151.199302 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -533.198024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.198024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.773384 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.935 local terms energy: -143.097844 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -518.025791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.025791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.897387 (E_RNA) where: Base-Base interactions energy: -374.823 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.148 local terms energy: -144.926127 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 1.872 (S_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: 107 Temperature: 1.200000 Total energy: -506.567734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.567734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.519715 (E_RNA) where: Base-Base interactions energy: -365.394 where: short stacking energy: -136.880 Base-Backbone interact. energy: 3.114 local terms energy: -146.967292 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -472.203494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.203494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.974581 (E_RNA) where: Base-Base interactions energy: -359.319 where: short stacking energy: -135.448 Base-Backbone interact. energy: 2.389 local terms energy: -123.853905 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -495.700637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.700637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.104959 (E_RNA) where: Base-Base interactions energy: -375.767 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.298 local terms energy: -122.040124 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -466.972926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.972926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.950210 (E_RNA) where: Base-Base interactions energy: -355.286 where: short stacking energy: -124.112 Base-Backbone interact. energy: 0.388 local terms energy: -116.052035 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -568.684719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.124983 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.641 local terms energy: -153.316507 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -44.001 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -579.510254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366707 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.228 local terms energy: -164.804140 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -563.301459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787942 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -147.267 Base-Backbone interact. energy: 0.281 local terms energy: -149.693600 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -555.751397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.751397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827733 (E_RNA) where: Base-Base interactions energy: -410.636 where: short stacking energy: -150.381 Base-Backbone interact. energy: 0.101 local terms energy: -147.292527 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -540.652581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.652581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.834235 (E_RNA) where: Base-Base interactions energy: -400.234 where: short stacking energy: -149.971 Base-Backbone interact. energy: 0.169 local terms energy: -141.768770 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -39.296 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: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -513.090021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.090021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.470091 (E_RNA) where: Base-Base interactions energy: -368.593 where: short stacking energy: -142.442 Base-Backbone interact. energy: 1.135 local terms energy: -147.011416 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 1.380 (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: 108 Temperature: 1.200000 Total energy: -504.132630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.132630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.418216 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -134.665 Base-Backbone interact. energy: 0.833 local terms energy: -135.753388 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -505.980663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.980663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.326953 (E_RNA) where: Base-Base interactions energy: -376.418 where: short stacking energy: -131.419 Base-Backbone interact. energy: -0.149 local terms energy: -130.331547 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -499.893142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.893142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.593172 (E_RNA) where: Base-Base interactions energy: -373.526 where: short stacking energy: -142.967 Base-Backbone interact. energy: 1.708 local terms energy: -130.775052 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -483.662018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.662018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.702494 (E_RNA) where: Base-Base interactions energy: -366.408 where: short stacking energy: -128.647 Base-Backbone interact. energy: -0.191 local terms energy: -118.103269 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -36.080 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -576.056437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.056437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.254272 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.211 local terms energy: -161.858972 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -560.353899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.353899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.674588 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.171 local terms energy: -145.498473 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -42.180 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -567.833036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.131887 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.392 local terms energy: -145.109901 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -542.113216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.113216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.306380 (E_RNA) where: Base-Base interactions energy: -405.604 where: short stacking energy: -143.872 Base-Backbone interact. energy: 0.628 local terms energy: -138.330612 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -38.787 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -522.033039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.033039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.807865 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.568 local terms energy: -136.497934 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -526.889536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.889536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.825669 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -143.504 Base-Backbone interact. energy: 2.808 local terms energy: -137.778923 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -498.961332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.961332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261978 (E_RNA) where: Base-Base interactions energy: -361.752 where: short stacking energy: -133.344 Base-Backbone interact. energy: 1.211 local terms energy: -140.720182 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -511.355867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.355867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.138050 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -129.819 Base-Backbone interact. energy: 2.822 local terms energy: -132.838972 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -501.699615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.699615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.994003 (E_RNA) where: Base-Base interactions energy: -377.670 where: short stacking energy: -142.771 Base-Backbone interact. energy: 2.814 local terms energy: -129.137978 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -479.120723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.120723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.216491 (E_RNA) where: Base-Base interactions energy: -349.619 where: short stacking energy: -130.377 Base-Backbone interact. energy: -1.808 local terms energy: -130.789504 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -572.940715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.940715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.330846 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.071 local terms energy: -156.056051 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -562.260634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.260634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452406 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.417 local terms energy: -144.539656 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -40.652 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -571.019410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.019410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328922 (E_RNA) where: Base-Base interactions energy: -421.356 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.245 local terms energy: -149.727899 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -538.147562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.147562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.802242 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -144.887 Base-Backbone interact. energy: -0.287 local terms energy: -147.964995 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -534.690012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.690012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.398113 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -151.343 Base-Backbone interact. energy: 1.377 local terms energy: -140.179232 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -515.670814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.670814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.474078 (E_RNA) where: Base-Base interactions energy: -383.309 where: short stacking energy: -138.674 Base-Backbone interact. energy: 0.840 local terms energy: -135.004618 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -513.070133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.070133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.777537 (E_RNA) where: Base-Base interactions energy: -369.151 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.132 local terms energy: -145.494966 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -498.760311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.760311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.587928 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -139.050 Base-Backbone interact. energy: 1.147 local terms energy: -132.407874 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -41.938 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -491.901402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.901402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.645018 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -135.859 Base-Backbone interact. energy: 1.728 local terms energy: -127.165395 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -492.777580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.777580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.231590 (E_RNA) where: Base-Base interactions energy: -366.722 where: short stacking energy: -134.270 Base-Backbone interact. energy: 0.040 local terms energy: -128.550088 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -571.935814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.935814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414967 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -151.765 Base-Backbone interact. energy: 0.974 local terms energy: -150.691277 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -43.382 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -567.383701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.764241 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.930 local terms energy: -141.937700 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -43.596 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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -550.716641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135607 (E_RNA) where: Base-Base interactions energy: -399.611 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.102 local terms energy: -151.421965 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -531.790660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.790660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.095525 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.722 local terms energy: -140.224524 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -37.835 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -537.200913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.200913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.192243 (E_RNA) where: Base-Base interactions energy: -395.648 where: short stacking energy: -145.298 Base-Backbone interact. energy: -2.369 local terms energy: -145.175101 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -525.902507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.902507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.650308 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -143.514 Base-Backbone interact. energy: 2.082 local terms energy: -125.724230 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -511.286483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.286483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.861979 (E_RNA) where: Base-Base interactions energy: -378.690 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.690 local terms energy: -133.482135 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -481.995202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.995202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.019752 (E_RNA) where: Base-Base interactions energy: -359.326 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.612 local terms energy: -127.081933 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -474.366675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.366675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.520333 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -133.226 Base-Backbone interact. energy: 3.884 local terms energy: -124.614239 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -478.537372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.537372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.609041 (E_RNA) where: Base-Base interactions energy: -360.723 where: short stacking energy: -127.391 Base-Backbone interact. energy: -0.432 local terms energy: -121.453665 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -583.902919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.902919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493445 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.378 local terms energy: -155.863781 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -45.270 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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -566.293542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.293542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.543922 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -150.991 Base-Backbone interact. energy: 3.296 local terms energy: -153.275921 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -42.848 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: 112 Temperature: 1.000000 Total energy: -542.619718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.619718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.967895 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -149.532 Base-Backbone interact. energy: 0.983 local terms energy: -134.409861 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -36.874 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -553.563884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.563884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964131 (E_RNA) where: Base-Base interactions energy: -402.885 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.165 local terms energy: -150.914619 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -528.854323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.854323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.939339 (E_RNA) where: Base-Base interactions energy: -392.864 where: short stacking energy: -134.457 Base-Backbone interact. energy: 0.458 local terms energy: -138.533492 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -528.462427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.462427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.645542 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.334 local terms energy: -134.658786 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -518.342696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.342696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923668 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.029 local terms energy: -134.512995 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -38.947 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -495.752418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.752418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.574520 (E_RNA) where: Base-Base interactions energy: -374.599 where: short stacking energy: -141.497 Base-Backbone interact. energy: -1.473 local terms energy: -124.502608 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -468.561953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.561953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.674053 (E_RNA) where: Base-Base interactions energy: -350.854 where: short stacking energy: -132.870 Base-Backbone interact. energy: -0.016 local terms energy: -121.803970 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -500.324793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.324793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.148038 (E_RNA) where: Base-Base interactions energy: -368.520 where: short stacking energy: -138.699 Base-Backbone interact. energy: 4.131 local terms energy: -137.758449 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -585.423943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.567018 (E_RNA) where: Base-Base interactions energy: -430.154 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.494 local terms energy: -154.919594 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -571.823742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090158 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -152.278 Base-Backbone interact. energy: 1.104 local terms energy: -152.150781 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -555.121614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.121614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.490877 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -153.123 Base-Backbone interact. energy: 5.019 local terms energy: -149.112020 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -37.820 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -550.997028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.997028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.811690 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -146.643 Base-Backbone interact. energy: 0.708 local terms energy: -139.513344 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -540.813322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.813322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968047 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -151.447 Base-Backbone interact. energy: -0.191 local terms energy: -138.371519 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -535.951959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.951959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.864056 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.321 local terms energy: -148.632598 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 2.912 (S_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: 113 Temperature: 1.200000 Total energy: -514.133709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.133709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.850101 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -137.413 Base-Backbone interact. energy: 6.172 local terms energy: -135.211073 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -39.720 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -472.834703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.834703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.627618 (E_RNA) where: Base-Base interactions energy: -352.626 where: short stacking energy: -128.696 Base-Backbone interact. energy: 0.616 local terms energy: -124.617230 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 3.793 (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: 113 Temperature: 1.300000 Total energy: -500.090473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.090473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.613676 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -127.396 Base-Backbone interact. energy: 0.351 local terms energy: -140.873585 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -497.910188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.910188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.050618 (E_RNA) where: Base-Base interactions energy: -372.000 where: short stacking energy: -138.593 Base-Backbone interact. energy: 3.726 local terms energy: -134.776159 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -570.518969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.305244 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.301 local terms energy: -149.958570 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -575.471465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.901615 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.230 local terms energy: -155.497784 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -555.465326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558265 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -144.805 Base-Backbone interact. energy: -2.052 local terms energy: -152.290819 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -545.708930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.708930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.143540 (E_RNA) where: Base-Base interactions energy: -404.520 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.979 local terms energy: -140.644604 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -38.953 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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -555.650540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.650540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.970365 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.181 local terms energy: -141.009527 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -525.889408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.126596 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.006 local terms energy: -137.063823 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -495.307433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.307433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.289898 (E_RNA) where: Base-Base interactions energy: -368.601 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.035 local terms energy: -127.653958 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -514.892444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.892444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.522120 (E_RNA) where: Base-Base interactions energy: -379.412 where: short stacking energy: -136.521 Base-Backbone interact. energy: 0.470 local terms energy: -136.580029 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -34.716 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -477.749160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.749160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.479096 (E_RNA) where: Base-Base interactions energy: -359.635 where: short stacking energy: -129.593 Base-Backbone interact. energy: -0.890 local terms energy: -120.954515 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -460.523655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.523655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.474784 (E_RNA) where: Base-Base interactions energy: -337.289 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.061 local terms energy: -125.124682 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -568.448646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.821560 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -157.119 Base-Backbone interact. energy: 0.064 local terms energy: -153.432303 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -565.379149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.379149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.669154 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.440 local terms energy: -160.885473 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -41.726 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -570.042141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.634862 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.238 local terms energy: -150.721474 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -543.325946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.325946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.008424 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -152.706 Base-Backbone interact. energy: -1.671 local terms energy: -142.157931 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -550.175614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.175614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577061 (E_RNA) where: Base-Base interactions energy: -403.047 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.050 local terms energy: -147.722682 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -504.605647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.222789 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.667 local terms energy: -135.675791 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -512.229072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.229072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.079446 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -134.929 Base-Backbone interact. energy: 0.262 local terms energy: -137.671260 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -507.363463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.363463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.274765 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -138.642 Base-Backbone interact. energy: 0.085 local terms energy: -126.014214 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -465.586717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.586717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.691639 (E_RNA) where: Base-Base interactions energy: -342.049 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.644 local terms energy: -125.998296 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -468.957577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.957577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.731845 (E_RNA) where: Base-Base interactions energy: -354.208 where: short stacking energy: -111.927 Base-Backbone interact. energy: -0.303 local terms energy: -115.220402 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -573.422426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.560550 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.099 local terms energy: -146.535298 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -550.361650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.361650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.057907 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -146.304 Base-Backbone interact. energy: -1.700 local terms energy: -146.852299 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -578.434090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.434090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.546964 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.252 local terms energy: -145.785768 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -549.403817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.403817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.541330 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -144.751 Base-Backbone interact. energy: 0.034 local terms energy: -141.549623 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -547.209660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.209660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381526 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.022 local terms energy: -153.557627 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -513.834515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.834515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.683109 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -131.217 Base-Backbone interact. energy: 0.195 local terms energy: -135.475778 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -518.780121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.780121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.305743 (E_RNA) where: Base-Base interactions energy: -381.389 where: short stacking energy: -138.612 Base-Backbone interact. energy: -0.168 local terms energy: -138.748960 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 1.526 (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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -509.201013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.201013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.573219 (E_RNA) where: Base-Base interactions energy: -386.718 where: short stacking energy: -140.929 Base-Backbone interact. energy: 0.172 local terms energy: -124.027854 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -486.620432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.620432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.200976 (E_RNA) where: Base-Base interactions energy: -369.959 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.050 local terms energy: -119.191606 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -452.617940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.617940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.711332 (E_RNA) where: Base-Base interactions energy: -337.516 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.996 local terms energy: -119.198740 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -565.690268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844329 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.070 local terms energy: -145.622771 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -577.222098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.537046 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.038 local terms energy: -162.381397 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -545.751796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.751796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.218940 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -144.521 Base-Backbone interact. energy: -1.234 local terms energy: -155.075518 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.467 (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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -554.828395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.828395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511920 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -149.406 Base-Backbone interact. energy: 1.254 local terms energy: -154.246514 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -550.056670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.056670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275912 (E_RNA) where: Base-Base interactions energy: -409.850 where: short stacking energy: -145.528 Base-Backbone interact. energy: -0.444 local terms energy: -139.981492 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -39.377 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -522.162412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.162412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.073762 (E_RNA) where: Base-Base interactions energy: -388.044 where: short stacking energy: -134.980 Base-Backbone interact. energy: -0.090 local terms energy: -134.940052 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -499.878412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.878412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.504588 (E_RNA) where: Base-Base interactions energy: -369.104 where: short stacking energy: -139.809 Base-Backbone interact. energy: 0.623 local terms energy: -136.984310 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.960 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -492.003869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.003869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.143752 (E_RNA) where: Base-Base interactions energy: -366.829 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.122 local terms energy: -127.193604 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -479.488948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.488948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.556796 (E_RNA) where: Base-Base interactions energy: -352.645 where: short stacking energy: -123.384 Base-Backbone interact. energy: 1.900 local terms energy: -131.811352 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -40.039 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: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -466.051873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.051873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.604201 (E_RNA) where: Base-Base interactions energy: -352.303 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.051 local terms energy: -118.250703 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -583.358440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.910807 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.048 local terms energy: -159.719698 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -557.712257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.003293 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.005 local terms energy: -151.435095 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -40.989 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -553.268704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.268704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476114 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -150.335 Base-Backbone interact. energy: 0.996 local terms energy: -141.812487 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -530.285393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.285393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.067689 (E_RNA) where: Base-Base interactions energy: -393.371 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.783 local terms energy: -138.793886 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -537.741993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.741993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.151490 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -145.685 Base-Backbone interact. energy: 0.421 local terms energy: -144.113242 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -41.217 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -528.936996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.936996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.520330 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -142.614 Base-Backbone interact. energy: 0.849 local terms energy: -132.758592 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -504.402756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.402756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.504638 (E_RNA) where: Base-Base interactions energy: -388.676 where: short stacking energy: -144.973 Base-Backbone interact. energy: 0.182 local terms energy: -120.490412 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -478.896530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.896530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.559493 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -139.748 Base-Backbone interact. energy: -0.024 local terms energy: -115.701052 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -491.956558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.956558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.181703 (E_RNA) where: Base-Base interactions energy: -358.634 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.231 local terms energy: -136.316624 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -461.418321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.418321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.962859 (E_RNA) where: Base-Base interactions energy: -350.925 where: short stacking energy: -122.590 Base-Backbone interact. energy: 0.908 local terms energy: -113.956700 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -584.771603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.771603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.906052 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.145 local terms energy: -163.964018 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -562.978609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.978609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.263595 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.015 local terms energy: -147.592008 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -42.463 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -548.680668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.680668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388657 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -148.588 Base-Backbone interact. energy: 0.093 local terms energy: -143.543762 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -41.523 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -549.378836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.378836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.762395 (E_RNA) where: Base-Base interactions energy: -406.912 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.237 local terms energy: -142.613434 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -528.751076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.751076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.328663 (E_RNA) where: Base-Base interactions energy: -392.780 where: short stacking energy: -139.548 Base-Backbone interact. energy: -1.463 local terms energy: -135.744531 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -507.430239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.430239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.029616 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.088 local terms energy: -127.754409 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -518.096847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.096847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.825502 (E_RNA) where: Base-Base interactions energy: -382.850 where: short stacking energy: -139.477 Base-Backbone interact. energy: 2.376 local terms energy: -138.351525 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -38.269 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: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -488.730784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.730784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.828336 (E_RNA) where: Base-Base interactions energy: -363.612 where: short stacking energy: -134.132 Base-Backbone interact. energy: 0.658 local terms energy: -131.874977 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -468.202827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.959432 (E_RNA) where: Base-Base interactions energy: -355.112 where: short stacking energy: -126.412 Base-Backbone interact. energy: 0.399 local terms energy: -117.246931 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -482.959564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.959564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.427104 (E_RNA) where: Base-Base interactions energy: -351.359 where: short stacking energy: -126.263 Base-Backbone interact. energy: 0.580 local terms energy: -135.648880 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -585.569338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.569338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681641 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.246 local terms energy: -160.931843 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -46.480 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -562.560878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.560878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726867 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -146.668 Base-Backbone interact. energy: 0.311 local terms energy: -150.855906 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -551.715603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.715603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.907806 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.044 local terms energy: -141.486362 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -552.077143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.077143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653424 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.048 local terms energy: -142.444826 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -541.197804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.197804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620815 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -142.722 Base-Backbone interact. energy: 1.007 local terms energy: -146.314748 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -506.153553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.153553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.037754 (E_RNA) where: Base-Base interactions energy: -383.377 where: short stacking energy: -133.561 Base-Backbone interact. energy: -0.745 local terms energy: -125.820169 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -513.469629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.469629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.781945 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -141.968 Base-Backbone interact. energy: 1.216 local terms energy: -121.478231 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -475.478120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.478120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.872023 (E_RNA) where: Base-Base interactions energy: -359.412 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.740 local terms energy: -121.215068 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -475.011977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.011977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.118366 (E_RNA) where: Base-Base interactions energy: -354.502 where: short stacking energy: -130.878 Base-Backbone interact. energy: -1.082 local terms energy: -121.534541 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -460.499670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.499670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.040055 (E_RNA) where: Base-Base interactions energy: -350.420 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.555 local terms energy: -112.064782 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -578.152403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828244 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.279 local terms energy: -152.715333 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -588.236385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.236385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760812 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -161.111 Base-Backbone interact. energy: 0.049 local terms energy: -167.833684 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -542.077943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.757359 (E_RNA) where: Base-Base interactions energy: -395.746 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.751 local terms energy: -146.260102 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -537.196920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.614014 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.574 local terms energy: -139.333668 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -543.784620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.784620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.042302 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -148.752 Base-Backbone interact. energy: 0.737 local terms energy: -134.854517 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -537.073649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.073649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.850780 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -143.726 Base-Backbone interact. energy: -0.203 local terms energy: -140.538696 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -38.242 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: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -488.163842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.163842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.809551 (E_RNA) where: Base-Base interactions energy: -365.103 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.065 local terms energy: -126.207648 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -494.170485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.170485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.481563 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -143.457 Base-Backbone interact. energy: 4.258 local terms energy: -127.529522 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -485.913365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.913365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.676665 (E_RNA) where: Base-Base interactions energy: -357.012 where: short stacking energy: -129.847 Base-Backbone interact. energy: 3.312 local terms energy: -133.977022 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -34.997 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: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -457.823122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.823122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.534845 (E_RNA) where: Base-Base interactions energy: -340.952 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.005 local terms energy: -119.577941 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -593.253424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799746 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.003 local terms energy: -158.433367 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.814 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -586.222972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.222972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338552 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.024 local terms energy: -163.853309 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -551.964485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.964485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250850 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -145.277 Base-Backbone interact. energy: 1.560 local terms energy: -143.908439 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -39.075 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -546.493447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957183 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -148.015 Base-Backbone interact. energy: 0.634 local terms energy: -152.533219 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -540.282759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.282759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.852793 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.082 local terms energy: -142.932555 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -36.494 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -531.471387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.471387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.195752 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -141.157 Base-Backbone interact. energy: 2.588 local terms energy: -139.230702 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -503.340501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.340501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.191142 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -139.292 Base-Backbone interact. energy: 0.271 local terms energy: -126.005050 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -477.657339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.657339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.170659 (E_RNA) where: Base-Base interactions energy: -355.263 where: short stacking energy: -131.827 Base-Backbone interact. energy: 0.098 local terms energy: -124.777039 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -484.155859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.155859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.440671 (E_RNA) where: Base-Base interactions energy: -378.279 where: short stacking energy: -132.576 Base-Backbone interact. energy: 4.249 local terms energy: -115.410185 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -38.430 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -442.512186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.512186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.907063 (E_RNA) where: Base-Base interactions energy: -322.884 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.050 local terms energy: -124.973332 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -40.393 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: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -596.614379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.705925 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.002 local terms energy: -165.986499 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -579.281749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.281749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533380 (E_RNA) where: Base-Base interactions energy: -415.537 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.029 local terms energy: -163.966961 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -551.358752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.358752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470023 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -152.859 Base-Backbone interact. energy: 1.177 local terms energy: -140.664646 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -551.211929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.211929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829913 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -147.936 Base-Backbone interact. energy: 0.267 local terms energy: -149.160960 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -523.206731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.437813 (E_RNA) where: Base-Base interactions energy: -388.052 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.208 local terms energy: -136.177801 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -527.080180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.080180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.865849 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -146.445 Base-Backbone interact. energy: 1.082 local terms energy: -136.924721 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -512.108295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.108295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.689205 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -136.253 Base-Backbone interact. energy: -0.226 local terms energy: -130.643548 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -502.012292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.631408 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -138.389 Base-Backbone interact. energy: 0.184 local terms energy: -129.313215 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -493.831244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.831244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.073805 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.013 local terms energy: -133.072579 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -496.165370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.165370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.489159 (E_RNA) where: Base-Base interactions energy: -379.708 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.213 local terms energy: -126.961928 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -595.343295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487522 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.001 local terms energy: -152.878796 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -578.964654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.964654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.316455 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.004 local terms energy: -150.798600 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -554.229765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.229765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759588 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.314 local terms energy: -144.800270 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -40.419 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -545.187324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.187324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.740411 (E_RNA) where: Base-Base interactions energy: -405.943 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.517 local terms energy: -139.280104 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -540.740312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.466477 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.113 local terms energy: -150.611509 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -512.809667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.809667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.692159 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -138.142 Base-Backbone interact. energy: 1.044 local terms energy: -130.983771 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -40.604 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -513.821389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.821389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.998960 (E_RNA) where: Base-Base interactions energy: -373.554 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.882 local terms energy: -142.562848 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 3.178 (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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -489.478673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.478673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.764210 (E_RNA) where: Base-Base interactions energy: -363.460 where: short stacking energy: -137.625 Base-Backbone interact. energy: -1.637 local terms energy: -129.667256 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 5.286 (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: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -557.658644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.658644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010708 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.002 local terms energy: -133.606108 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -47.073 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: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -484.169163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.169163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.896831 (E_RNA) where: Base-Base interactions energy: -361.056 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.729 local terms energy: -128.111313 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 5.728 (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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -592.096004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370303 (E_RNA) where: Base-Base interactions energy: -431.315 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.029 local terms energy: -161.026307 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -559.962083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.962083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.377575 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.119 local terms energy: -153.326607 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -569.913244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.270893 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.191 local terms energy: -150.129058 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -553.002222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.002222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188906 (E_RNA) where: Base-Base interactions energy: -403.232 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.067 local terms energy: -150.999482 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -523.069222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.269389 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.886 local terms energy: -122.722937 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -516.836120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.836120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.182112 (E_RNA) where: Base-Base interactions energy: -380.786 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.713 local terms energy: -138.867448 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -512.212609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.212609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.477734 (E_RNA) where: Base-Base interactions energy: -378.757 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.011 local terms energy: -134.709626 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -38.149 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: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -546.194758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.194758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285155 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.046 local terms energy: -133.969474 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -499.872143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.872143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.658721 (E_RNA) where: Base-Base interactions energy: -367.486 where: short stacking energy: -139.123 Base-Backbone interact. energy: 0.642 local terms energy: -137.736054 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -498.144345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.144345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.874782 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.135 local terms energy: -125.557550 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -570.186066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.186066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.630552 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -159.396 Base-Backbone interact. energy: 0.838 local terms energy: -148.797616 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -40.252 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -593.425628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.498427 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.002 local terms energy: -169.437317 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -586.476291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.776942 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.004 local terms energy: -157.522986 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -551.550053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.550053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.986478 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -156.756 Base-Backbone interact. energy: 1.074 local terms energy: -145.018100 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -525.958393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.958393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.741659 (E_RNA) where: Base-Base interactions energy: -390.789 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.335 local terms energy: -139.996532 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -521.317295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.616968 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.025 local terms energy: -130.973668 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -562.264485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874783 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.001 local terms energy: -149.338387 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -49.853 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: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -506.587629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.625873 (E_RNA) where: Base-Base interactions energy: -377.939 where: short stacking energy: -139.133 Base-Backbone interact. energy: 0.100 local terms energy: -129.787711 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -513.547063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.547063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.613282 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.216 local terms energy: -141.154856 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -45.784 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -482.414860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.414860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.798926 (E_RNA) where: Base-Base interactions energy: -371.183 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.042 local terms energy: -114.573543 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -38.704 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -565.977533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.977533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.431938 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -154.721 Base-Backbone interact. energy: 3.288 local terms energy: -151.097988 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -594.878843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.878843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.131673 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.297 local terms energy: -164.550585 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -584.320767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.729761 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.131 local terms energy: -154.066560 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -562.049682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.976600 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -144.772 Base-Backbone interact. energy: 1.190 local terms energy: -148.788904 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -523.035402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.035402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.498060 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.063 local terms energy: -143.170029 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -564.521560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.521560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657223 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.003 local terms energy: -144.720513 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.136 (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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -523.476684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.476684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.413569 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -140.593 Base-Backbone interact. energy: 0.168 local terms energy: -142.794075 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -556.718750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.718750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.069922 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.002 local terms energy: -151.890285 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -517.403416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.403416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.097698 (E_RNA) where: Base-Base interactions energy: -380.034 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.033 local terms energy: -138.030350 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -482.455167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.455167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.414003 (E_RNA) where: Base-Base interactions energy: -357.980 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.345 local terms energy: -125.089006 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -592.268538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.268538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523107 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.248 local terms energy: -157.191701 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -550.384589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.919352 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -149.895 Base-Backbone interact. energy: 1.062 local terms energy: -144.582330 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -37.860 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: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -585.246736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411460 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.338 local terms energy: -163.555270 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -555.266258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.266258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.975824 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.208 local terms energy: -139.696255 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -42.517 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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -574.514207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.514207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.635443 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.006 local terms energy: -153.920885 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -532.300206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.300206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.647789 (E_RNA) where: Base-Base interactions energy: -390.807 where: short stacking energy: -152.614 Base-Backbone interact. energy: -1.781 local terms energy: -141.332266 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -554.323381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.323381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.703752 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.196 local terms energy: -148.600923 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -519.354639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.354639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554600 (E_RNA) where: Base-Base interactions energy: -376.835 where: short stacking energy: -132.708 Base-Backbone interact. energy: 3.064 local terms energy: -149.310216 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -498.248082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.248082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.531543 (E_RNA) where: Base-Base interactions energy: -375.959 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.137 local terms energy: -123.434917 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -476.038427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.038427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081947 (E_RNA) where: Base-Base interactions energy: -352.531 where: short stacking energy: -131.818 Base-Backbone interact. energy: 1.198 local terms energy: -126.749450 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -583.134698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.134698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326000 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.169 local terms energy: -152.022102 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.837 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -595.723018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.723018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983475 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.001 local terms energy: -160.131072 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -50.458 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -533.646738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.646738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.242084 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.057 local terms energy: -137.761976 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -38.008 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -581.263155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.263155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038366 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.000 local terms energy: -151.263018 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -50.363 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: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -554.600300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.600300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.463977 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.164 local terms energy: -151.854918 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -42.124 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: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -562.826851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318644 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.005 local terms energy: -145.439922 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -49.333 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -500.012081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.012081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.911619 (E_RNA) where: Base-Base interactions energy: -367.421 where: short stacking energy: -131.352 Base-Backbone interact. energy: -0.291 local terms energy: -133.199931 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -477.336808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.336808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.295834 (E_RNA) where: Base-Base interactions energy: -360.499 where: short stacking energy: -134.826 Base-Backbone interact. energy: 0.455 local terms energy: -119.251498 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -504.107712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.107712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064969 (E_RNA) where: Base-Base interactions energy: -371.711 where: short stacking energy: -132.233 Base-Backbone interact. energy: 2.394 local terms energy: -136.748416 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -39.224 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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -485.159732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.159732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.674530 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -139.722 Base-Backbone interact. energy: 1.695 local terms energy: -113.737233 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -610.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.702011 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.011 local terms energy: -166.124197 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -590.444737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153087 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.001 local terms energy: -157.166443 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -585.199914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.199914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.597715 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.158 local terms energy: -156.500453 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.941 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: 130 Temperature: 1.050000 Total energy: -534.377458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.377458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.857482 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -146.140 Base-Backbone interact. energy: -0.083 local terms energy: -143.693490 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -39.855 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: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -581.019297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250000 (E_RNA) where: Base-Base interactions energy: -424.010 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.011 local terms energy: -157.229932 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -48.394 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -536.655530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.655530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.749876 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.568 local terms energy: -146.196399 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -501.297554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.297554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.814007 (E_RNA) where: Base-Base interactions energy: -370.609 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.043 local terms energy: -132.162771 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 1.516 (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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -497.359436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.359436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.969972 (E_RNA) where: Base-Base interactions energy: -370.705 where: short stacking energy: -140.544 Base-Backbone interact. energy: 1.696 local terms energy: -130.960279 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 2.611 (S_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: 130 Temperature: 1.300000 Total energy: -495.521017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.521017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.019781 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -130.029 Base-Backbone interact. energy: 0.058 local terms energy: -129.614425 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -487.311174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.311174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.851384 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -129.279 Base-Backbone interact. energy: 4.707 local terms energy: -114.985586 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -33.582 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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -594.128553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.705074 (E_RNA) where: Base-Base interactions energy: -434.157 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.085 local terms energy: -162.103958 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -596.144415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.144415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686435 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.351 local terms energy: -166.289228 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -590.435216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.007388 (E_RNA) where: Base-Base interactions energy: -434.940 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.012 local terms energy: -156.055687 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -576.768868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.768868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133974 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.158 local terms energy: -146.733221 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -49.055 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -533.259606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.259606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.401353 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -149.354 Base-Backbone interact. energy: 0.582 local terms energy: -135.449778 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -39.785 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -528.235246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.235246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.361259 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.015 local terms energy: -137.205853 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -39.887 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -539.022472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.144863 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -142.363 Base-Backbone interact. energy: 0.399 local terms energy: -147.539048 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.464 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -490.717799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.717799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.440574 (E_RNA) where: Base-Base interactions energy: -354.806 where: short stacking energy: -138.230 Base-Backbone interact. energy: -1.021 local terms energy: -143.288928 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -503.553919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.553919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.940448 (E_RNA) where: Base-Base interactions energy: -384.807 where: short stacking energy: -138.638 Base-Backbone interact. energy: -0.231 local terms energy: -118.902122 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -476.525440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.525440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.438414 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -131.109 Base-Backbone interact. energy: 1.092 local terms energy: -120.979696 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -596.128794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.128794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194156 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.003 local terms energy: -167.912854 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -591.935977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295475 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.003 local terms energy: -159.719949 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -586.244993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.244993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819885 (E_RNA) where: Base-Base interactions energy: -425.308 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.001 local terms energy: -161.510783 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -585.768428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.768428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338854 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.731 local terms energy: -154.066206 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -541.312560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.702055 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -144.383 Base-Backbone interact. energy: -1.328 local terms energy: -145.639659 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -41.953 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: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -523.045807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.045807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.329602 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -142.148 Base-Backbone interact. energy: 0.799 local terms energy: -136.095336 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -39.333 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -563.865465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.919804 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.002 local terms energy: -152.315653 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -497.502284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.502284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.787610 (E_RNA) where: Base-Base interactions energy: -370.829 where: short stacking energy: -138.084 Base-Backbone interact. energy: -0.065 local terms energy: -128.058214 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -510.438300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.438300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.700484 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -149.095 Base-Backbone interact. energy: 0.575 local terms energy: -122.552704 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -472.357384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.357384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.852863 (E_RNA) where: Base-Base interactions energy: -359.897 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.181 local terms energy: -118.421931 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -593.716895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971914 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.010 local terms energy: -157.148145 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.611 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: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -592.016872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.119113 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.002 local terms energy: -159.153577 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -572.330963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.330963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.669327 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.003 local terms energy: -160.969725 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -581.293448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.526181 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.043 local terms energy: -159.414035 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -540.152029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.152029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.545070 (E_RNA) where: Base-Base interactions energy: -399.529 where: short stacking energy: -142.741 Base-Backbone interact. energy: 2.262 local terms energy: -143.278064 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -38.511 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -567.001258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.001258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.370695 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.002 local terms energy: -151.514592 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -515.884288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.884288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.761020 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.010 local terms energy: -140.483832 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -500.674455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.674455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.952828 (E_RNA) where: Base-Base interactions energy: -362.507 where: short stacking energy: -131.182 Base-Backbone interact. energy: 0.588 local terms energy: -140.033578 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -491.760213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.760213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.936568 (E_RNA) where: Base-Base interactions energy: -360.983 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.566 local terms energy: -131.388254 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -465.544924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.544924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.388725 (E_RNA) where: Base-Base interactions energy: -347.070 where: short stacking energy: -115.764 Base-Backbone interact. energy: 0.559 local terms energy: -119.878085 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -32.439 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: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -601.106016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.106016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385189 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.588 local terms energy: -166.994444 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -593.094035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.338177 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.001 local terms energy: -155.174812 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.881 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: 134 Temperature: 1.000000 Total energy: -587.930609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.930609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035146 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.288 local terms energy: -164.408920 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -575.691294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.691294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898776 (E_RNA) where: Base-Base interactions energy: -419.952 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.001 local terms energy: -155.945695 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -576.587477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041798 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.609 local terms energy: -152.266823 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -539.924761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.924761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.290756 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.248 local terms energy: -140.989402 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -499.703000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.703000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.653828 (E_RNA) where: Base-Base interactions energy: -372.952 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.126 local terms energy: -127.575617 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -36.431 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: 134 Temperature: 1.250000 Total energy: -507.509686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.509686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.182300 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.472 local terms energy: -127.432890 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 3.673 (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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -499.986914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.986914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.811638 (E_RNA) where: Base-Base interactions energy: -366.164 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.431 local terms energy: -134.216187 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -37.313 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: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -472.225520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.225520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.182952 (E_RNA) where: Base-Base interactions energy: -345.753 where: short stacking energy: -129.287 Base-Backbone interact. energy: 1.249 local terms energy: -133.650302 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -608.228607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.228607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.579030 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.592 local terms energy: -169.263373 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -597.240060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.240060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.530746 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.000 local terms energy: -167.781916 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -587.692670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.692670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998319 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.004 local terms energy: -170.706315 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.306 (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: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -580.270143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.437775 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.075 local terms energy: -156.547292 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.525 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -563.347214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732358 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.047 local terms energy: -146.442299 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -530.884219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.884219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.719942 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -150.058 Base-Backbone interact. energy: 1.165 local terms energy: -142.332181 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -37.191 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: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -524.171622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.171622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.797405 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.034 local terms energy: -139.810477 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -41.519 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: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -505.820528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.820528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.293988 (E_RNA) where: Base-Base interactions energy: -382.401 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.942 local terms energy: -122.950305 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -37.726 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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -505.419108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.419108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.669757 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -135.207 Base-Backbone interact. energy: -0.096 local terms energy: -139.464981 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -501.733638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.733638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542212 (E_RNA) where: Base-Base interactions energy: -373.976 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.201 local terms energy: -128.365510 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -599.880405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010839 (E_RNA) where: Base-Base interactions energy: -439.494 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.011 local terms energy: -160.505875 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -597.829068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.829068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.977692 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.042 local terms energy: -161.496823 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -596.939859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.939859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045677 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.043 local terms energy: -161.126097 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -575.505919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956478 (E_RNA) where: Base-Base interactions energy: -415.816 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.001 local terms energy: -160.926581 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -557.443503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.826802 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.002 local terms energy: -141.557950 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -503.690651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.690651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.683400 (E_RNA) where: Base-Base interactions energy: -368.943 where: short stacking energy: -137.455 Base-Backbone interact. energy: 1.082 local terms energy: -138.786321 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -513.229856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.229856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.645962 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -142.842 Base-Backbone interact. energy: 0.925 local terms energy: -127.040567 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -524.157636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.157636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.766954 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.054 local terms energy: -137.084108 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -489.266995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.266995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.054902 (E_RNA) where: Base-Base interactions energy: -356.137 where: short stacking energy: -133.130 Base-Backbone interact. energy: 3.683 local terms energy: -138.959882 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -526.263393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685379 (E_RNA) where: Base-Base interactions energy: -396.473 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.046 local terms energy: -130.166184 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -46.494 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -598.187189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.207478 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.002 local terms energy: -162.345924 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -592.282374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.282374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656215 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.000 local terms energy: -163.203252 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -590.232495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599478 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.007 local terms energy: -165.660964 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -571.947401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.614382 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.004 local terms energy: -150.974668 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -569.758323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.976973 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.003 local terms energy: -147.609414 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -520.733090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.733090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.254979 (E_RNA) where: Base-Base interactions energy: -389.003 where: short stacking energy: -145.816 Base-Backbone interact. energy: 0.573 local terms energy: -132.825250 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -510.651140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.651140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.958255 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -146.156 Base-Backbone interact. energy: 2.471 local terms energy: -138.915896 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -496.455382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.455382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.076683 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.638 local terms energy: -126.063642 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -492.562986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.562986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.913196 (E_RNA) where: Base-Base interactions energy: -370.445 where: short stacking energy: -129.315 Base-Backbone interact. energy: -0.104 local terms energy: -124.364625 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -536.525980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.525980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.864189 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.213 local terms energy: -124.652951 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -587.643545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.643545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770678 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.361 local terms energy: -161.171427 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -582.305314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.305314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811267 (E_RNA) where: Base-Base interactions energy: -432.428 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.299 local terms energy: -150.396657 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -590.250126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.659120 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.003 local terms energy: -159.248230 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -576.684523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.684523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821702 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -162.129 Base-Backbone interact. energy: 0.016 local terms energy: -157.721400 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -514.479003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.479003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.642315 (E_RNA) where: Base-Base interactions energy: -392.069 where: short stacking energy: -147.207 Base-Backbone interact. energy: 0.905 local terms energy: -128.478561 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 5.163 (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: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -567.170285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362369 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.253 local terms energy: -151.388278 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -516.634725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.634725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.210474 (E_RNA) where: Base-Base interactions energy: -387.679 where: short stacking energy: -143.756 Base-Backbone interact. energy: -1.070 local terms energy: -135.147195 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -508.793649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.793649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.241860 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -139.351 Base-Backbone interact. energy: 1.323 local terms energy: -135.821875 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -534.186679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.744723 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -145.286 Base-Backbone interact. energy: -0.216 local terms energy: -149.617810 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -518.342670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.342670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.126476 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.523 local terms energy: -125.848449 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -591.395393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464648 (E_RNA) where: Base-Base interactions energy: -437.827 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.002 local terms energy: -153.635758 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -598.923050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.923050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075286 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.002 local terms energy: -162.964576 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -585.279386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.279386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.393513 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.010 local terms energy: -155.859441 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -578.404961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.404961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.675379 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -162.848 Base-Backbone interact. energy: 0.285 local terms energy: -161.357127 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -532.292196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.292196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.607934 (E_RNA) where: Base-Base interactions energy: -393.353 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.306 local terms energy: -138.949156 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -532.497108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.497108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.359790 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -141.934 Base-Backbone interact. energy: 1.109 local terms energy: -140.882429 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -553.895814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.399999 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.001 local terms energy: -156.714683 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -50.176 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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -533.443663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.443663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.975072 (E_RNA) where: Base-Base interactions energy: -399.772 where: short stacking energy: -143.121 Base-Backbone interact. energy: -0.006 local terms energy: -134.197442 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -501.759013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.759013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.533883 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.352 local terms energy: -121.954935 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -511.982063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.982063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.731814 (E_RNA) where: Base-Base interactions energy: -368.656 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.064 local terms energy: -144.749727 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -598.408170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664652 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.009 local terms energy: -164.193169 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -51.522 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -587.896543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.896543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128329 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.043 local terms energy: -158.532509 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -590.182426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.182426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815209 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.005 local terms energy: -156.506854 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -578.746888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486851 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.000 local terms energy: -159.314236 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -535.617864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.617864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.875357 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -145.758 Base-Backbone interact. energy: -1.473 local terms energy: -139.043188 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -535.644804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.644804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.284186 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -143.697 Base-Backbone interact. energy: 0.362 local terms energy: -146.111421 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -557.910153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.567705 (E_RNA) where: Base-Base interactions energy: -410.240 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.518 local terms energy: -147.810457 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -547.185920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.185920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616367 (E_RNA) where: Base-Base interactions energy: -402.646 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.136 local terms energy: -144.834954 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -515.287891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.287891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.619356 (E_RNA) where: Base-Base interactions energy: -388.575 where: short stacking energy: -150.151 Base-Backbone interact. energy: 0.269 local terms energy: -129.477162 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -495.275720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.275720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.109374 (E_RNA) where: Base-Base interactions energy: -369.911 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.037 local terms energy: -128.161961 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 2.834 (S_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: 141 Temperature: 0.900000 Total energy: -603.923937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.923937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.182609 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.243 local terms energy: -166.762654 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -591.130516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.130516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.697882 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.003 local terms energy: -168.140230 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.039 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -590.494997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.897244 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -159.094087 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -576.558186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.558186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.926111 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.004 local terms energy: -149.633905 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -532.946569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.946569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173118 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -137.784 Base-Backbone interact. energy: -1.122 local terms energy: -139.798872 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -39.089 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: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -560.497629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.969610 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.001 local terms energy: -149.786781 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -504.360825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.360825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.298294 (E_RNA) where: Base-Base interactions energy: -388.801 where: short stacking energy: -139.616 Base-Backbone interact. energy: 3.139 local terms energy: -123.553436 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -536.666234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.666234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.183267 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.282 local terms energy: -147.186209 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -46.892 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -544.571754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.571754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778709 (E_RNA) where: Base-Base interactions energy: -408.663 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.042 local terms energy: -136.074295 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -474.633743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.633743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.043931 (E_RNA) where: Base-Base interactions energy: -353.113 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.007 local terms energy: -124.924052 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -603.764749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.764749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022981 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.131 local terms energy: -166.251905 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -589.333496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.333496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.889896 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.001 local terms energy: -170.851591 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -577.614910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.614910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.165808 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.044 local terms energy: -161.326867 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -568.949268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.300651 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.291 local terms energy: -157.665925 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -47.336 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: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -577.491609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.491609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921330 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.001 local terms energy: -157.760727 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -518.024197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.024197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.641530 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.039 local terms energy: -135.290911 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -541.622263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924567 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.050 local terms energy: -138.125283 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -44.501 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -502.516899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.516899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293925 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -141.769 Base-Backbone interact. energy: 1.045 local terms energy: -122.090570 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -543.489074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.489074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.997321 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.160 local terms energy: -150.060626 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -493.403371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.403371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.425083 (E_RNA) where: Base-Base interactions energy: -372.273 where: short stacking energy: -138.866 Base-Backbone interact. energy: 0.109 local terms energy: -123.260973 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -36.505 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -604.540414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.540414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667143 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.003 local terms energy: -165.089089 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -596.599546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.599546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.855256 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.001 local terms energy: -166.049088 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -580.778695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.778695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.205350 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.006 local terms energy: -160.882108 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -579.941937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.941937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.656938 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.001 local terms energy: -155.323831 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -567.261509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.261509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628252 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.002 local terms energy: -152.286754 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.925 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: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -551.040576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.040576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.256991 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.216 local terms energy: -155.227399 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.664 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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -498.512789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.512789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790255 (E_RNA) where: Base-Base interactions energy: -368.283 where: short stacking energy: -135.558 Base-Backbone interact. energy: 1.387 local terms energy: -136.114773 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -539.335555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.335555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.422278 (E_RNA) where: Base-Base interactions energy: -396.368 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.006 local terms energy: -144.047904 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -515.725869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.725869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.481021 (E_RNA) where: Base-Base interactions energy: -383.629 where: short stacking energy: -147.044 Base-Backbone interact. energy: 1.073 local terms energy: -134.293821 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -485.783444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.783444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170750 (E_RNA) where: Base-Base interactions energy: -369.474 where: short stacking energy: -135.289 Base-Backbone interact. energy: 0.346 local terms energy: -118.042969 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -594.147910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607069 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.000 local terms energy: -158.230130 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -594.840089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.840089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.976079 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.239 local terms energy: -160.236479 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -52.176 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -582.634204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.634204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.063450 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.042 local terms energy: -161.814948 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -580.253812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.253812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.775116 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.041 local terms energy: -156.900987 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -556.571905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.571905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.139995 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.019 local terms energy: -143.044699 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -555.938833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.091827 (E_RNA) where: Base-Base interactions energy: -407.118 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.013 local terms energy: -149.048600 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -549.187428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.187428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.704740 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -149.109 Base-Backbone interact. energy: -0.002 local terms energy: -140.669950 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -497.052653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.052653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039404 (E_RNA) where: Base-Base interactions energy: -358.506 where: short stacking energy: -131.857 Base-Backbone interact. energy: 1.053 local terms energy: -141.586667 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -492.264752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.264752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.303724 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -134.220 Base-Backbone interact. energy: -0.269 local terms energy: -133.696064 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 5.039 (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: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -487.598023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.598023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.555557 (E_RNA) where: Base-Base interactions energy: -371.082 where: short stacking energy: -136.498 Base-Backbone interact. energy: 0.501 local terms energy: -120.269988 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -3.326 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -601.866603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.866603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.051865 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.001 local terms energy: -161.003874 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -597.121445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.121445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653798 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.010 local terms energy: -166.033421 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.484 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -591.567411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.567411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.983464 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.004 local terms energy: -174.972844 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -565.730380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.730380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.094652 (E_RNA) where: Base-Base interactions energy: -411.539 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.042 local terms energy: -154.512935 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -573.529679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.237996 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.001 local terms energy: -147.438779 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -552.710218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.710218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.300285 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.018 local terms energy: -141.906475 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -536.609512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.609512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.114160 (E_RNA) where: Base-Base interactions energy: -403.654 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.004 local terms energy: -133.456061 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -486.757615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.757615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.099049 (E_RNA) where: Base-Base interactions energy: -360.126 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.021 local terms energy: -128.951651 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -502.827028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.827028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.631278 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -135.353 Base-Backbone interact. energy: 3.109 local terms energy: -134.126242 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -481.521005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.521005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.591532 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.862 local terms energy: -104.991000 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -598.009006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241920 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.000 local terms energy: -165.025785 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -597.702818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.702818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032800 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.001 local terms energy: -172.286171 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -591.640331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.640331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300133 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.258 local terms energy: -161.305396 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -584.399928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.399928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.593605 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.004 local terms energy: -164.974085 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -49.484 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: 146 Temperature: 1.100000 Total energy: -570.533241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.533241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109355 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.218 local terms energy: -154.894658 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -578.464095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.464095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690352 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.589 local terms energy: -159.095632 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -546.612343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.612343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.384780 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -143.964 Base-Backbone interact. energy: 0.049 local terms energy: -145.818803 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -498.408041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.408041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.485749 (E_RNA) where: Base-Base interactions energy: -369.436 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.054 local terms energy: -131.254568 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -490.519887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.519887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.508434 (E_RNA) where: Base-Base interactions energy: -367.009 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.132 local terms energy: -133.367737 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 9.989 (S_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: 146 Temperature: 1.350000 Total energy: -494.477941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.477941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.894500 (E_RNA) where: Base-Base interactions energy: -378.551 where: short stacking energy: -140.538 Base-Backbone interact. energy: 3.820 local terms energy: -120.566089 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -597.101519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.101519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266090 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.048 local terms energy: -162.617055 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -596.331412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.331412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524342 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.186 local terms energy: -174.386663 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -575.731684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.866900 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.123 local terms energy: -153.013485 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.312 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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -581.723396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.723396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030684 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -161.171 Base-Backbone interact. energy: 0.513 local terms energy: -149.238230 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -571.950936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.950936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208651 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.005 local terms energy: -148.828405 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -46.852 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -567.997072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145594 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.001 local terms energy: -154.539950 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -544.845453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.845453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100498 (E_RNA) where: Base-Base interactions energy: -406.701 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.123 local terms energy: -138.276409 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -506.108377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.108377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843327 (E_RNA) where: Base-Base interactions energy: -373.351 where: short stacking energy: -131.970 Base-Backbone interact. energy: 0.981 local terms energy: -137.472984 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -462.694218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.694218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.367201 (E_RNA) where: Base-Base interactions energy: -346.311 where: short stacking energy: -122.256 Base-Backbone interact. energy: -2.451 local terms energy: -120.896847 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -471.770697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.770697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.868941 (E_RNA) where: Base-Base interactions energy: -350.401 where: short stacking energy: -128.752 Base-Backbone interact. energy: -0.675 local terms energy: -122.220715 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -593.877073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051927 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.000 local terms energy: -159.358063 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -594.730411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.730411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.102718 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.041 local terms energy: -158.921963 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.644 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -592.605871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986300 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.001 local terms energy: -164.735113 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -47.751 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -579.905121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.236991 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.000 local terms energy: -155.887729 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -571.705559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.705559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.822289 (E_RNA) where: Base-Base interactions energy: -423.029 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.280 local terms energy: -148.514071 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -562.690230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.966845 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.001 local terms energy: -151.312089 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.251 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -550.469125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.469125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.974651 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.054 local terms energy: -141.818628 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -48.893 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: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -495.911818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.911818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.677379 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -127.291 Base-Backbone interact. energy: -0.124 local terms energy: -133.328339 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 5.766 (S_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: 148 Temperature: 1.300000 Total energy: -479.837472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.837472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.718903 (E_RNA) where: Base-Base interactions energy: -366.733 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.406 local terms energy: -115.538879 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -470.288686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.288686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.266614 (E_RNA) where: Base-Base interactions energy: -358.099 where: short stacking energy: -134.327 Base-Backbone interact. energy: 0.357 local terms energy: -114.524320 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -37.674 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -606.632131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.632131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.675143 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.001 local terms energy: -166.354797 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -51.400 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -594.929308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.929308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543531 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.000 local terms energy: -164.178525 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.479 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -582.816704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.816704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.174756 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.004 local terms energy: -152.362688 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -585.746663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.746663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.948168 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.255 local terms energy: -162.538532 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.898 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: 149 Temperature: 1.100000 Total energy: -571.851261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.851261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988649 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.124 local terms energy: -153.447510 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.472 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -546.288354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.288354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.686753 (E_RNA) where: Base-Base interactions energy: -395.895 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.001 local terms energy: -150.791109 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -558.177885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553338 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.004 local terms energy: -143.397397 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -491.037476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.037476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.676678 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -128.617 Base-Backbone interact. energy: -0.022 local terms energy: -132.190973 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.750 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -486.925006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.925006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.330969 (E_RNA) where: Base-Base interactions energy: -367.368 where: short stacking energy: -137.373 Base-Backbone interact. energy: 1.102 local terms energy: -124.585223 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -449.734512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.734512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.105827 (E_RNA) where: Base-Base interactions energy: -341.019 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.110 local terms energy: -117.977089 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 9.371 (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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -595.228852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469760 (E_RNA) where: Base-Base interactions energy: -431.853 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.042 local terms energy: -163.575248 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -592.190699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615195 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.005 local terms energy: -159.528882 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -590.262303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.673891 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.000 local terms energy: -165.995178 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -589.925997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.925997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392527 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -159.737 Base-Backbone interact. energy: 1.168 local terms energy: -162.345698 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -50.387 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -553.080973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.080973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.500463 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.434 local terms energy: -141.892442 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -573.643471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.643471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739438 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.007 local terms energy: -158.630924 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -553.099400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679148 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.002 local terms energy: -147.004566 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -493.297609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.297609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.757707 (E_RNA) where: Base-Base interactions energy: -362.350 where: short stacking energy: -126.638 Base-Backbone interact. energy: 0.748 local terms energy: -136.903105 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -481.511665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.876945 (E_RNA) where: Base-Base interactions energy: -358.085 where: short stacking energy: -129.231 Base-Backbone interact. energy: 2.366 local terms energy: -127.157661 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -429.857179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.857179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.818746 (E_RNA) where: Base-Base interactions energy: -319.386 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.677 local terms energy: -119.755569 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 9.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -603.685060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.685060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.858957 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.004 local terms energy: -167.857248 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -586.998195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.307853 (E_RNA) where: Base-Base interactions energy: -428.572 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.217 local terms energy: -158.518649 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -50.641 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -581.874590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.874590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988925 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.002 local terms energy: -153.047394 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -578.052102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.052102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.558054 (E_RNA) where: Base-Base interactions energy: -420.715 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.245 local terms energy: -157.597630 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -557.327936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.327936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.485275 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.008 local terms energy: -146.735395 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -546.504115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158442 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.463 local terms energy: -143.923990 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -558.356728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.356728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775978 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.001 local terms energy: -147.662662 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -47.949 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -507.396778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.396778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.215724 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -145.793 Base-Backbone interact. energy: 0.908 local terms energy: -141.084864 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -37.477 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -475.378066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.378066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.076530 (E_RNA) where: Base-Base interactions energy: -350.693 where: short stacking energy: -127.965 Base-Backbone interact. energy: 0.313 local terms energy: -131.696335 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -465.348063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.348063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.757407 (E_RNA) where: Base-Base interactions energy: -346.888 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.419 local terms energy: -120.450196 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -36.885 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: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -600.712289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834782 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.001 local terms energy: -170.604253 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -51.137 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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -595.496461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.496461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.629881 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.000 local terms energy: -163.263527 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -48.864 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -580.899933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.899933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.360253 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.001 local terms energy: -155.818183 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -557.125222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.125222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.393332 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.004 local terms energy: -142.318095 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -574.048960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.423372 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.013 local terms energy: -153.861366 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -558.506385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.506385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670789 (E_RNA) where: Base-Base interactions energy: -414.600 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.049 local terms energy: -144.022255 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -552.498211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.526606 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.003 local terms energy: -146.604360 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -507.597037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.597037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.746077 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.743 local terms energy: -134.793335 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 1.149 (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: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -484.089763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.089763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.935087 (E_RNA) where: Base-Base interactions energy: -361.862 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.282 local terms energy: -123.947502 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -439.151578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.151578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.621725 (E_RNA) where: Base-Base interactions energy: -323.231 where: short stacking energy: -121.705 Base-Backbone interact. energy: -0.322 local terms energy: -122.468265 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -600.550335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.909250 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.003 local terms energy: -167.456577 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -52.328 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -592.946718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.946718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084943 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.075 local terms energy: -154.861762 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -587.598611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143260 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.002 local terms energy: -163.113274 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -579.551446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105475 (E_RNA) where: Base-Base interactions energy: -415.812 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.002 local terms energy: -164.291481 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -569.405552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.405552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723422 (E_RNA) where: Base-Base interactions energy: -419.678 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.105 local terms energy: -149.940668 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -50.587 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -554.817659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.817659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232363 (E_RNA) where: Base-Base interactions energy: -410.462 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.011 local terms energy: -145.923735 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -564.735086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.735086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384619 (E_RNA) where: Base-Base interactions energy: -415.303 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.007 local terms energy: -150.074676 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -497.949083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.949083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.633967 (E_RNA) where: Base-Base interactions energy: -367.015 where: short stacking energy: -143.214 Base-Backbone interact. energy: 0.432 local terms energy: -132.050702 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -497.011188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.011188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.659362 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -141.687 Base-Backbone interact. energy: 2.924 local terms energy: -123.131348 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -36.012 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -494.724870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.724870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.830445 (E_RNA) where: Base-Base interactions energy: -365.835 where: short stacking energy: -137.656 Base-Backbone interact. energy: 3.250 local terms energy: -133.646217 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -607.174702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.432106 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.001 local terms energy: -170.212447 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -590.822381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.822381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240268 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.000 local terms energy: -159.151651 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -581.774015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.774015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057549 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.003 local terms energy: -150.386366 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -571.616882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017798 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.041 local terms energy: -155.294698 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -566.531894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.531894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047726 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.007 local terms energy: -132.525937 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -47.462 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: 154 Temperature: 1.150000 Total energy: -544.048059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.048059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.335723 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.006 local terms energy: -136.462058 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -567.739944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.739944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137811 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.011 local terms energy: -151.712787 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -497.925125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.925125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.233631 (E_RNA) where: Base-Base interactions energy: -370.233 where: short stacking energy: -136.604 Base-Backbone interact. energy: -0.124 local terms energy: -130.384304 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -556.310030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.310030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749639 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.002 local terms energy: -145.858861 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -488.607162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.607162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.694995 (E_RNA) where: Base-Base interactions energy: -363.708 where: short stacking energy: -128.885 Base-Backbone interact. energy: -0.052 local terms energy: -126.935284 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 2.088 (S_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: 155 Temperature: 0.900000 Total energy: -601.497496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.679835 (E_RNA) where: Base-Base interactions energy: -443.776 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.004 local terms energy: -157.899920 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -588.232018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.432048 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.295 local terms energy: -155.210480 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -592.029739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482444 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.002 local terms energy: -160.254730 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -577.044658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133020 (E_RNA) where: Base-Base interactions energy: -430.845 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.123 local terms energy: -146.165318 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -567.495242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.084387 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.045 local terms energy: -149.118932 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -565.600671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.600671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.085830 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.003 local terms energy: -154.466003 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.359 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -540.474915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.474915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966903 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.042 local terms energy: -132.215785 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -548.170840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.780146 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.005 local terms energy: -141.110297 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -477.215261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.215261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.950077 (E_RNA) where: Base-Base interactions energy: -351.019 where: short stacking energy: -121.224 Base-Backbone interact. energy: 0.140 local terms energy: -129.096590 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -482.823587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.823587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.325926 (E_RNA) where: Base-Base interactions energy: -354.331 where: short stacking energy: -131.395 Base-Backbone interact. energy: 0.864 local terms energy: -130.859261 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -598.370367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566205 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.002 local terms energy: -156.996258 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.850 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: 156 Temperature: 0.950000 Total energy: -591.607439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.910253 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -169.205414 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -582.560810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013315 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.001 local terms energy: -163.444666 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -580.302076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.302076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.586945 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.238 local terms energy: -161.817117 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -569.498530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.697792 (E_RNA) where: Base-Base interactions energy: -421.709 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.124 local terms energy: -147.864783 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -570.036276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.036276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131764 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.001 local terms energy: -157.199666 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -51.894 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: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -556.834749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.834749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.218823 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.007 local terms energy: -144.767687 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -541.415607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.415607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.244439 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.031 local terms energy: -148.348315 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -510.518602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.518602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.651480 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.386 local terms energy: -144.085004 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -491.278884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.278884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.178225 (E_RNA) where: Base-Base interactions energy: -354.565 where: short stacking energy: -130.184 Base-Backbone interact. energy: 1.764 local terms energy: -144.662297 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -604.297773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.297773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704585 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.000 local terms energy: -165.955770 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -583.937225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.937225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482026 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.215 local terms energy: -149.568556 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -588.972895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.972895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390930 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.002 local terms energy: -164.515412 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.880 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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -578.958314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059220 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.002 local terms energy: -151.442687 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.961 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -573.382024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.382024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265093 (E_RNA) where: Base-Base interactions energy: -419.455 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.009 local terms energy: -154.800960 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.128 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -564.753575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.753575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474143 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.134 local terms energy: -143.042727 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.184 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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -553.740704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.740704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.340944 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.005 local terms energy: -158.565306 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.973 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -516.753129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.753129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.266097 (E_RNA) where: Base-Base interactions energy: -384.882 where: short stacking energy: -141.758 Base-Backbone interact. energy: 0.906 local terms energy: -133.290714 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -41.340 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: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -537.194755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.194755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.825804 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.018 local terms energy: -135.853230 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.631 (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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -456.342130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.342130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.193739 (E_RNA) where: Base-Base interactions energy: -345.581 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.708 local terms energy: -117.070679 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -607.539447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.539447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772023 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.000 local terms energy: -174.954084 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -599.153165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.153165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.374108 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.001 local terms energy: -167.127457 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -594.923126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163102 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.002 local terms energy: -163.792067 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -51.223 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -581.849088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195271 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.044 local terms energy: -157.023982 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -569.980747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.980747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.060710 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.576 local terms energy: -146.740387 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -564.360683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.360683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769710 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.007 local terms energy: -143.440060 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -530.679252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.679252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.635322 (E_RNA) where: Base-Base interactions energy: -392.893 where: short stacking energy: -138.066 Base-Backbone interact. energy: 1.322 local terms energy: -140.064240 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -42.294 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: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -553.514646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.514646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.931578 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.291 local terms energy: -138.614375 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -546.446270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.446270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.943270 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.002 local terms energy: -131.856576 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -467.839259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.839259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.315502 (E_RNA) where: Base-Base interactions energy: -363.807 where: short stacking energy: -134.514 Base-Backbone interact. energy: 0.073 local terms energy: -110.648584 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -599.689450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.689450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.911543 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.000 local terms energy: -165.605885 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.812 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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -601.326971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.326971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686831 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.000 local terms energy: -159.650632 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -585.410192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.410192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811172 (E_RNA) where: Base-Base interactions energy: -417.967 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.238 local terms energy: -167.605366 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -582.751852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935792 (E_RNA) where: Base-Base interactions energy: -427.542 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.212 local terms energy: -155.181882 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -578.088117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.088117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268684 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.408 local terms energy: -153.952196 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.773 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -535.967789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.967789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.483005 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -143.966 Base-Backbone interact. energy: -0.054 local terms energy: -140.771374 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -38.948 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: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -566.102471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423138 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.001 local terms energy: -148.640997 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -47.978 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -567.548753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968274 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.042 local terms energy: -153.455528 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -542.331676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.331676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.828313 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.487 local terms energy: -144.164078 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -469.533004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.533004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.811488 (E_RNA) where: Base-Base interactions energy: -352.120 where: short stacking energy: -127.184 Base-Backbone interact. energy: 1.027 local terms energy: -122.341478 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -594.856072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.856072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.966704 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.000 local terms energy: -167.363845 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.781 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: 160 Temperature: 0.950000 Total energy: -595.606308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390679 (E_RNA) where: Base-Base interactions energy: -420.755 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.158 local terms energy: -175.477817 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.724 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: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -588.361472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980235 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.003 local terms energy: -157.646823 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -50.588 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: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -583.981365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122753 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.394 local terms energy: -163.270836 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -541.509377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.509377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.063786 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.634 local terms energy: -135.243967 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -578.218179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562828 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.576 local terms energy: -159.445087 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -557.063953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.063953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328486 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.000 local terms energy: -147.556642 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -563.576566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110938 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -164.138 Base-Backbone interact. energy: 0.249 local terms energy: -148.227507 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -538.117676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.117676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754000 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.323 local terms energy: -136.172375 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -451.530136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.530136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.361227 (E_RNA) where: Base-Base interactions energy: -341.555 where: short stacking energy: -126.170 Base-Backbone interact. energy: 1.362 local terms energy: -116.168297 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 4.831 (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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -597.816643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.036820 (E_RNA) where: Base-Base interactions energy: -433.569 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.001 local terms energy: -164.466831 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -594.574601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.749194 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.414 local terms energy: -160.753273 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -586.809946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.809946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971981 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.005 local terms energy: -153.748884 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -582.348605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669379 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.122 local terms energy: -159.278141 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -540.661829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.661829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.957943 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -147.944 Base-Backbone interact. energy: 0.070 local terms energy: -145.118076 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -552.683953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.683953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.491288 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -160.092 Base-Backbone interact. energy: -1.044 local terms energy: -144.795215 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -557.930667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.245593 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.002 local terms energy: -147.908644 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -541.930863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.930863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.433567 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.004 local terms energy: -126.557577 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -541.649296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.649296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.972776 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.001 local terms energy: -133.440970 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -49.255 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -466.016985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.016985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.699484 (E_RNA) where: Base-Base interactions energy: -342.853 where: short stacking energy: -121.119 Base-Backbone interact. energy: 2.535 local terms energy: -128.591441 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -587.863088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.863088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323723 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.002 local terms energy: -158.651439 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.237 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: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -591.854004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.854004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867534 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.001 local terms energy: -161.961029 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -589.801639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487718 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.156 local terms energy: -164.992909 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.184 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: 162 Temperature: 1.050000 Total energy: -582.947010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.947010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.290881 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.124 local terms energy: -154.247570 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -564.560533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.560533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041806 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.002 local terms energy: -143.616638 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -524.769793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.769793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.249201 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.020 local terms energy: -141.217817 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -43.250 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -565.883943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.883943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550065 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.161 local terms energy: -149.779726 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -49.976 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: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -546.978087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.978087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.197239 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.001 local terms energy: -134.503858 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -530.544993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.544993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548274 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.735 local terms energy: -134.976077 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -472.525609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.525609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.284859 (E_RNA) where: Base-Base interactions energy: -358.913 where: short stacking energy: -122.240 Base-Backbone interact. energy: -0.773 local terms energy: -115.763207 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -593.819348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.819348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.002411 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.004 local terms energy: -164.324732 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -48.811 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: 163 Temperature: 0.950000 Total energy: -586.633746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018099 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.001 local terms energy: -157.722441 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.011 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: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -586.702047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.143278 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.000 local terms energy: -156.647366 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -51.104 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: 163 Temperature: 1.050000 Total energy: -568.889708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.889708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.062534 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.159 local terms energy: -154.685532 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -576.165054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.165054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.585845 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.001 local terms energy: -159.232685 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.729 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -559.552167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.552167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.236660 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.014 local terms energy: -147.672959 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -553.637905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.637905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.127626 (E_RNA) where: Base-Base interactions energy: -408.373 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.001 local terms energy: -145.753910 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -552.128644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.128644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414976 (E_RNA) where: Base-Base interactions energy: -410.453 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.165 local terms energy: -142.859566 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -538.038492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.038492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.222647 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.001 local terms energy: -135.738848 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -481.460136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.460136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.735110 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.196 local terms energy: -124.982912 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -593.218863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.218863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600875 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.003 local terms energy: -162.580057 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.384 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -590.752904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.972745 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.002 local terms energy: -165.548892 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -590.616066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.616066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.873539 (E_RNA) where: Base-Base interactions energy: -442.626 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.009 local terms energy: -148.709098 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -573.500152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.858934 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -158.861 Base-Backbone interact. energy: 0.350 local terms energy: -149.824312 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -47.833 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -563.354448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.799732 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.004 local terms energy: -144.521704 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -46.682 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -573.561069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.995020 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.129 local terms energy: -155.566691 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.245 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: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -555.263432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771999 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.003 local terms energy: -146.731653 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -552.898412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.158585 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.005 local terms energy: -132.546205 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -545.691635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.691635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022635 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.156 local terms energy: -148.400873 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -480.175527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.175527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.727181 (E_RNA) where: Base-Base interactions energy: -354.394 where: short stacking energy: -127.163 Base-Backbone interact. energy: 0.628 local terms energy: -129.961863 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -598.915021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.915021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207143 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.000 local terms energy: -161.147901 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -596.706582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.913119 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.049 local terms energy: -161.485895 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -591.292789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.292789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608845 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.001 local terms energy: -161.934936 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -586.991799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.109273 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.587 local terms energy: -164.953863 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -577.068733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.068733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218990 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.301 local terms energy: -157.569354 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -560.389745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.545921 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.002 local terms energy: -139.090115 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -563.462674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.462674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.133048 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.241 local terms energy: -155.845562 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -544.150967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.448584 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.447 local terms energy: -139.440867 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.042 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: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -544.648673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.648673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.147435 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.006 local terms energy: -139.135199 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -471.510326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.510326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.831350 (E_RNA) where: Base-Base interactions energy: -350.585 where: short stacking energy: -129.063 Base-Backbone interact. energy: 0.838 local terms energy: -124.085088 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -36.810 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: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -592.465661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.465661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864055 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.001 local terms energy: -157.043652 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -592.839605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.839605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316909 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.000 local terms energy: -161.406178 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -588.554521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924037 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.000 local terms energy: -158.439792 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.695 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -584.970148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069964 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.002 local terms energy: -157.720641 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.049 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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -567.647711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.845579 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.124 local terms energy: -147.832301 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -560.094730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.443884 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.158 local terms energy: -156.439434 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -548.646357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.646357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.180807 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.004 local terms energy: -145.780624 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -47.725 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -549.054067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.054067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.651345 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.014 local terms energy: -141.423475 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -47.469 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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -553.611434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.611434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.157398 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.004 local terms energy: -150.605064 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.073 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: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -489.421276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.421276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.527880 (E_RNA) where: Base-Base interactions energy: -359.190 where: short stacking energy: -130.729 Base-Backbone interact. energy: -0.638 local terms energy: -131.699830 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -600.299921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.299921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.363944 (E_RNA) where: Base-Base interactions energy: -443.663 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.001 local terms energy: -156.960462 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -590.837672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.096069 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.002 local terms energy: -162.111829 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -584.530081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.492112 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.201 local terms energy: -157.743231 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -571.607862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.607862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.297080 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.165 local terms energy: -146.866809 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.139 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -572.728657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.728657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166088 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.218 local terms energy: -160.956166 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -549.948992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.948992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231519 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.010 local terms energy: -132.649891 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -554.416862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.416862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075045 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.003 local terms energy: -142.332289 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -535.657046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.657046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.104324 (E_RNA) where: Base-Base interactions energy: -400.465 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.003 local terms energy: -135.636089 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -543.001390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.001390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597588 (E_RNA) where: Base-Base interactions energy: -398.689 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.002 local terms energy: -144.906156 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -470.802987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.802987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.841094 (E_RNA) where: Base-Base interactions energy: -357.252 where: short stacking energy: -128.874 Base-Backbone interact. energy: 1.774 local terms energy: -117.362534 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -596.629184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.927378 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.008 local terms energy: -165.679194 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -585.163791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457363 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.001 local terms energy: -157.867459 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -583.640195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.640195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.003666 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.002 local terms energy: -158.233017 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -51.222 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -581.679195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.058065 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.001 local terms energy: -158.028665 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.587 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -579.720810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.921061 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.147 local terms energy: -150.086814 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -555.548456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430064 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.045 local terms energy: -145.575166 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -44.951 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -535.030406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.030406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.113179 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.008 local terms energy: -123.656651 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -547.770613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.770613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096281 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.049 local terms energy: -135.648835 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -535.784627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.784627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.210197 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -145.835 Base-Backbone interact. energy: -0.003 local terms energy: -143.130836 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -466.052934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.052934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.449738 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -129.901 Base-Backbone interact. energy: 3.848 local terms energy: -112.601800 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -595.275953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.503550 (E_RNA) where: Base-Base interactions energy: -430.150 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.156 local terms energy: -165.197418 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -591.965933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383559 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.000 local terms energy: -164.396038 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -585.906981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.906981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207599 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.000 local terms energy: -157.756849 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -572.991193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443644 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.002 local terms energy: -154.184843 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.224 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -579.136248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.136248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.320035 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.001 local terms energy: -156.438990 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.887 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -559.564585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.564585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.921393 (E_RNA) where: Base-Base interactions energy: -411.373 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.007 local terms energy: -148.541626 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -51.430 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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -546.909464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.909464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.655142 (E_RNA) where: Base-Base interactions energy: -401.735 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.060 local terms energy: -145.860640 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -562.503612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.887986 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.001 local terms energy: -153.771334 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -51.632 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -534.665565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.665565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.342470 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.004 local terms energy: -141.063864 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.187 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: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -477.386315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.386315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.366193 (E_RNA) where: Base-Base interactions energy: -346.091 where: short stacking energy: -134.844 Base-Backbone interact. energy: 0.314 local terms energy: -135.590089 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -596.696481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857410 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.000 local terms energy: -167.000398 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -51.051 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: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -592.093714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.253716 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.000 local terms energy: -165.851289 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.394 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: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -585.851927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.851927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.139925 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.156 local terms energy: -161.617526 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -574.142415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315864 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.000 local terms energy: -171.266229 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -558.832494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.439185 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.246 local terms energy: -146.876831 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -44.729 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -572.038210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158661 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.324 local terms energy: -158.703812 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -565.364071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.364071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867662 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.012 local terms energy: -146.082830 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -550.923531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.923531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.089288 (E_RNA) where: Base-Base interactions energy: -407.410 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.001 local terms energy: -143.678853 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.218 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -538.194327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.194327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.708681 (E_RNA) where: Base-Base interactions energy: -395.748 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.009 local terms energy: -142.951718 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -480.124587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.124587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.055252 (E_RNA) where: Base-Base interactions energy: -361.692 where: short stacking energy: -132.181 Base-Backbone interact. energy: 1.388 local terms energy: -122.751290 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -600.164991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.164991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369080 (E_RNA) where: Base-Base interactions energy: -436.845 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.217 local terms energy: -163.307676 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -52.415 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -592.842922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738512 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.003 local terms energy: -164.405146 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -51.252 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: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -580.939274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.939274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.132635 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.001 local terms energy: -159.126488 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -49.617 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -566.776818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.179942 (E_RNA) where: Base-Base interactions energy: -417.645 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.001 local terms energy: -149.533281 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -573.039094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.039094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.257289 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.001 local terms energy: -152.393285 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -566.944908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.420817 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.241 local terms energy: -147.584423 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -48.714 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: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -563.958602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.958602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344673 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.436 local terms energy: -138.069359 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -538.111266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.111266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.248689 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.001 local terms energy: -136.682673 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.185 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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -545.024605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.024605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.223419 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.006 local terms energy: -139.546310 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -46.675 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -461.189042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.189042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.359609 (E_RNA) where: Base-Base interactions energy: -358.706 where: short stacking energy: -129.535 Base-Backbone interact. energy: -0.239 local terms energy: -105.414468 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -591.892779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.892779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.555981 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.256 local terms energy: -154.366142 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.295 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -591.534143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.072107 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.006 local terms energy: -165.748391 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -572.372026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.372026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.024840 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.000 local terms energy: -160.766656 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -580.494236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.494236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.676137 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.000 local terms energy: -160.377329 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -557.714136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.714136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.424656 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.001 local terms energy: -155.999339 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -47.890 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -562.352652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.352652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.490748 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.216 local terms energy: -149.654382 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -553.505581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002097 (E_RNA) where: Base-Base interactions energy: -404.017 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.001 local terms energy: -149.983363 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -555.205517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.205517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712453 (E_RNA) where: Base-Base interactions energy: -408.647 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.002 local terms energy: -147.063146 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -531.364295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.364295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.892282 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.001 local terms energy: -128.935295 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -485.842116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.842116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.667019 (E_RNA) where: Base-Base interactions energy: -369.916 where: short stacking energy: -139.274 Base-Backbone interact. energy: -0.736 local terms energy: -119.015427 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -597.948337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.948337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168676 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.002 local terms energy: -162.751551 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -588.234442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.234442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453600 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.000 local terms energy: -161.025836 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.061 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: 173 Temperature: 1.000000 Total energy: -576.349574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.349574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.906400 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.002 local terms energy: -152.091781 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -580.571135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003183 (E_RNA) where: Base-Base interactions energy: -431.487 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.243 local terms energy: -151.765822 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -574.165170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.165170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.473861 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.006 local terms energy: -154.004369 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.579 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: 173 Temperature: 1.150000 Total energy: -564.576410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.576410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.151745 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.018 local terms energy: -154.575698 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.575 (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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -556.504603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.525688 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -156.832 Base-Backbone interact. energy: 3.539 local terms energy: -146.354496 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -545.658386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907428 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.005 local terms energy: -149.523625 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -546.967323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.967323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.195167 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.239 local terms energy: -147.739975 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -480.645044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.645044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.737410 (E_RNA) where: Base-Base interactions energy: -362.447 where: short stacking energy: -132.544 Base-Backbone interact. energy: 3.927 local terms energy: -124.216903 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -37.606 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: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.841911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.841911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886967 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.000 local terms energy: -167.173821 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -587.778069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197205 (E_RNA) where: Base-Base interactions energy: -426.152 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.003 local terms energy: -162.043059 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.003 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -584.431510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.431510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683239 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.001 local terms energy: -158.459670 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -573.432385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665644 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.185565 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -566.821378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.821378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.054730 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.002 local terms energy: -151.740527 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.229 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -558.296532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040591 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.042 local terms energy: -146.154166 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -549.707947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.707947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964659 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.280 local terms energy: -150.151871 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -540.078474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.078474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540124 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.001 local terms energy: -135.497337 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -538.909323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.909323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120137 (E_RNA) where: Base-Base interactions energy: -405.662 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.001 local terms energy: -133.457308 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.094 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -468.453373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.453373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.869033 (E_RNA) where: Base-Base interactions energy: -354.045 where: short stacking energy: -130.463 Base-Backbone interact. energy: 1.587 local terms energy: -117.410339 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -37.050 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: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -587.444968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.517063 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.123 local terms energy: -154.190308 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -590.891524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.891524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256840 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.608 local terms energy: -154.489744 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -597.377759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.420900 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.238 local terms energy: -161.419936 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -46.979 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -575.156243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.156243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.657811 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.128 local terms energy: -156.907481 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -50.111 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: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -573.554991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.554991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879129 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.000 local terms energy: -149.824524 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.919 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -564.915479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537182 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.001 local terms energy: -150.971378 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.811 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -544.051427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.051427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.564047 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.176 local terms energy: -135.225692 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -50.180 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -559.696270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.696270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.303731 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.122 local terms energy: -151.677018 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -51.855 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: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -543.321734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.321734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742541 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.002 local terms energy: -132.618209 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -473.035610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.035610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.473173 (E_RNA) where: Base-Base interactions energy: -351.009 where: short stacking energy: -124.493 Base-Backbone interact. energy: -1.239 local terms energy: -125.225729 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -593.786647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.786647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071554 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.282 local terms energy: -160.046836 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -591.010508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862570 (E_RNA) where: Base-Base interactions energy: -431.256 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.125 local terms energy: -160.481292 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.277 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -585.264677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.264677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.125567 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.041 local terms energy: -159.616778 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.058 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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -558.610976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.347295 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.004 local terms energy: -152.154106 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -572.337807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.337807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542823 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.004 local terms energy: -165.544542 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -570.432679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855094 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.002 local terms energy: -158.865878 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.634 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -548.254146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.254146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.044523 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.334 local terms energy: -142.880780 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -550.750015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.750015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.474179 (E_RNA) where: Base-Base interactions energy: -402.789 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.003 local terms energy: -148.682455 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -549.425761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.425761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006287 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.158 local terms energy: -152.598181 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -477.615045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.615045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.633679 (E_RNA) where: Base-Base interactions energy: -345.545 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.356 local terms energy: -134.732287 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -37.491 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: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -598.875217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.875217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773391 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.008 local terms energy: -167.338803 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.103 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -595.041093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.238352 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.004 local terms energy: -161.167718 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -584.124047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.464934 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.244 local terms energy: -160.742838 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.623 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -575.279876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.279876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563093 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.001 local terms energy: -152.114409 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -559.461547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.217885 (E_RNA) where: Base-Base interactions energy: -416.209 where: short stacking energy: -159.664 Base-Backbone interact. energy: 0.197 local terms energy: -145.282425 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -554.516102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.516102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.307179 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.128 local terms energy: -152.019919 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.576 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -560.824973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.824973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376892 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.003 local terms energy: -151.586097 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -563.099200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.099200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.651201 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.213 local terms energy: -149.489166 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -48.219 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: 177 Temperature: 1.300000 Total energy: -552.669350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.669350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272244 (E_RNA) where: Base-Base interactions energy: -410.518 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.074 local terms energy: -142.679866 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.592 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -477.985581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.985581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.192580 (E_RNA) where: Base-Base interactions energy: -348.917 where: short stacking energy: -125.563 Base-Backbone interact. energy: 0.983 local terms energy: -132.258066 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.872778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.872778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.103468 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.215 local terms energy: -171.015965 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -587.994095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.994095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618471 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.001 local terms energy: -159.937870 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -585.986892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220014 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.001 local terms energy: -161.028097 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.259 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: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -578.174258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.174258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.617767 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.001 local terms energy: -158.886359 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -561.724244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192361 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.002 local terms energy: -146.915847 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -560.599810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.599810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939960 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.001 local terms energy: -144.054866 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -555.301086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.852244 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.004 local terms energy: -147.019842 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -550.803702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.803702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.120199 (E_RNA) where: Base-Base interactions energy: -409.337 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.001 local terms energy: -141.782452 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.523 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: 178 Temperature: 1.300000 Total energy: -502.514065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.514065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.864553 (E_RNA) where: Base-Base interactions energy: -382.437 where: short stacking energy: -143.247 Base-Backbone interact. energy: -1.652 local terms energy: -118.775785 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -527.714833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.714833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442532 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.002 local terms energy: -127.869943 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -608.020287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.020287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.306041 (E_RNA) where: Base-Base interactions energy: -435.709 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.004 local terms energy: -172.593150 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -51.222 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -588.037357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.037357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483084 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.004 local terms energy: -156.647743 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -578.604884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057947 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.001 local terms energy: -161.626410 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -584.092900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467031 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -157.946568 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.258 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -577.315106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671534 (E_RNA) where: Base-Base interactions energy: -422.624 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.044 local terms energy: -156.774480 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -561.355044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025032 (E_RNA) where: Base-Base interactions energy: -409.546 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.122 local terms energy: -152.356680 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -556.423754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.824133 (E_RNA) where: Base-Base interactions energy: -410.267 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.002 local terms energy: -146.555308 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -553.600485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.598098 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.000 local terms energy: -143.287844 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -504.572089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.572089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410334 (E_RNA) where: Base-Base interactions energy: -375.980 where: short stacking energy: -138.423 Base-Backbone interact. energy: 2.830 local terms energy: -136.260526 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -537.135917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.135917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.645198 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.670 local terms energy: -136.904907 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -597.469254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657670 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -167.757291 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -595.713611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.713611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.962286 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.590 local terms energy: -159.710610 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -52.126 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -581.659007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.936575 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.001 local terms energy: -149.266098 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -578.341767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.341767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362231 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.002 local terms energy: -156.445137 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -583.627933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.142181 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.001 local terms energy: -156.353763 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -574.408471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.408471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830964 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.001 local terms energy: -155.282231 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.817 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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -559.214577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.214577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.970118 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.004 local terms energy: -147.896532 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -46.245 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: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -535.158692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.158692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.472538 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.310 local terms energy: -128.169042 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -550.472080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.722025 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.001 local terms energy: -145.509022 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -472.181059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.181059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.602224 (E_RNA) where: Base-Base interactions energy: -347.674 where: short stacking energy: -122.771 Base-Backbone interact. energy: 0.920 local terms energy: -126.848149 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -599.367493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.367493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424552 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.003 local terms energy: -162.561757 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -590.186161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.363310 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -157.689988 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -585.128240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.128240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.545402 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.000 local terms energy: -159.797594 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.182 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: 181 Temperature: 1.050000 Total energy: -578.322124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.322124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588835 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.026 local terms energy: -153.711103 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -567.594223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.132444 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.001 local terms energy: -143.201295 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.031 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -563.299400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485578 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.002 local terms energy: -164.523977 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -51.719 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -561.967562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.967562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.151282 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.589 local terms energy: -145.141466 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -559.528174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.048930 (E_RNA) where: Base-Base interactions energy: -411.151 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.283 local terms energy: -148.615781 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -535.538966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.538966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.636772 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.003 local terms energy: -136.298270 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -477.354434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.354434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.196228 (E_RNA) where: Base-Base interactions energy: -357.810 where: short stacking energy: -126.417 Base-Backbone interact. energy: -1.035 local terms energy: -120.351306 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -594.686326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.686326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161277 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.001 local terms energy: -158.437242 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.073 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -594.336275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.336275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.639235 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.002 local terms energy: -164.760371 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -593.773212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.773212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096214 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.123 local terms energy: -154.204616 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -579.794118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199031 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -164.499 Base-Backbone interact. energy: 0.333 local terms energy: -154.799299 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -48.122 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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -570.230432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558278 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.000 local terms energy: -155.922622 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -550.684420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.430132 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.002 local terms energy: -140.752473 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -44.917 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -559.921312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.921312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709454 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.001 local terms energy: -151.510481 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -563.070763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393015 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.240 local terms energy: -146.910568 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -522.322105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.322105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.280070 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.002 local terms energy: -124.590304 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -481.117927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.117927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.355990 (E_RNA) where: Base-Base interactions energy: -354.585 where: short stacking energy: -128.293 Base-Backbone interact. energy: 0.257 local terms energy: -129.028010 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -599.036220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.285277 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.280 local terms energy: -160.095667 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -595.777514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.255761 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.004 local terms energy: -166.459008 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.238 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: 183 Temperature: 1.000000 Total energy: -594.650505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986922 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.001 local terms energy: -160.239206 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.913 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: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -580.445686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.445686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576747 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.007 local terms energy: -163.865263 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -562.156206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.156206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195065 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.592 local terms energy: -147.679686 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -49.927 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -557.159018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.159018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.719059 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.004 local terms energy: -140.382518 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -548.521685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.521685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212090 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.009 local terms energy: -138.036878 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -559.667969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.328098 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.578 local terms energy: -147.759096 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -47.615 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: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -533.254747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.254747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.081590 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.004 local terms energy: -128.491930 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -46.816 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: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -478.335722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.335722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.239410 (E_RNA) where: Base-Base interactions energy: -365.506 where: short stacking energy: -133.296 Base-Backbone interact. energy: 0.966 local terms energy: -114.699287 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -37.827 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -605.652709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.652709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938628 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -167.875910 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -51.434 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -600.989800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.989800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150955 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.005 local terms energy: -170.359587 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -593.053612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.053612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512820 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.002 local terms energy: -158.879037 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.062 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: 184 Temperature: 1.050000 Total energy: -581.500184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.202298 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.000 local terms energy: -160.615317 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -52.426 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -565.411284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.411284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.218362 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.005 local terms energy: -149.751201 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.726 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: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -563.892707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.892707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974946 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.010 local terms energy: -142.380902 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -570.561004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.561004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.031026 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.001 local terms energy: -147.726168 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.332 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: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -552.261971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.261971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.422329 (E_RNA) where: Base-Base interactions energy: -406.998 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.012 local terms energy: -145.412300 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -50.207 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: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -544.920621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.920621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318174 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.001 local terms energy: -137.153486 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -47.097 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: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -471.748585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.748585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.131760 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.537 local terms energy: -121.169731 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -602.852578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.343298 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.001 local terms energy: -170.863550 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -604.189309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.442445 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.001 local terms energy: -173.923877 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -50.706 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -589.372213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883855 (E_RNA) where: Base-Base interactions energy: -419.866 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.001 local terms energy: -170.017468 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -574.677873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.677873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.912375 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.169 local terms energy: -146.460599 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -583.035757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.035757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832932 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.044 local terms energy: -157.561675 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -575.950238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.117985 (E_RNA) where: Base-Base interactions energy: -418.552 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.042 local terms energy: -157.524448 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -563.721905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.721905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057062 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.002 local terms energy: -148.646631 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.141 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: 185 Temperature: 1.250000 Total energy: -560.551435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.032379 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.122 local terms energy: -151.840718 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -537.585638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.265748 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.001 local terms energy: -149.210043 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -423.098978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.098978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.119432 (E_RNA) where: Base-Base interactions energy: -318.651 where: short stacking energy: -112.429 Base-Backbone interact. energy: -0.477 local terms energy: -109.991947 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 6.020 (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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -599.504675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648828 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.123 local terms energy: -159.125799 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -590.662142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935548 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.000 local terms energy: -165.406807 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -590.018579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275402 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.075 local terms energy: -158.966364 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -50.345 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -579.692527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.692527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.953428 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.026 local terms energy: -160.878382 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -567.982419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.175517 (E_RNA) where: Base-Base interactions energy: -417.609 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.001 local terms energy: -151.348631 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -562.088758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.377144 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.001 local terms energy: -154.794866 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -561.906197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.906197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.468142 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.004 local terms energy: -154.432479 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.430 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: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -554.668127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.668127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.121054 (E_RNA) where: Base-Base interactions energy: -411.787 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.333 local terms energy: -143.001079 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -49.058 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: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -540.224208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.224208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.426849 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.012 local terms energy: -148.222809 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -415.795538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.795538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.907130 (E_RNA) where: Base-Base interactions energy: -322.024 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.488 local terms energy: -98.395200 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -598.257430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.420841 (E_RNA) where: Base-Base interactions energy: -442.950 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.000 local terms energy: -155.470975 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.886 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: 187 Temperature: 0.950000 Total energy: -601.772328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.772328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.033351 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.000 local terms energy: -167.620761 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -583.263074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.263074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484812 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.042 local terms energy: -152.173045 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -571.605943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.605943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.189399 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.005 local terms energy: -161.989281 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -560.517361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.867062 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.002 local terms energy: -149.642415 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -568.557131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.557131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079491 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.003 local terms energy: -156.260429 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -557.073631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.073631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.429382 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.055 local terms energy: -140.227643 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.586 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -546.436239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.436239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812595 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.000 local terms energy: -140.579244 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -553.648010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.131107 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.002 local terms energy: -143.498440 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -50.789 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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -398.368318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.368318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.997035 (E_RNA) where: Base-Base interactions energy: -304.690 where: short stacking energy: -98.277 Base-Backbone interact. energy: 0.233 local terms energy: -100.540112 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -598.199259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.751368 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.003 local terms energy: -162.694203 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.149506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.149506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369820 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -162.626060 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -581.197328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.197328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451729 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.001 local terms energy: -156.749067 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -581.133112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279575 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.362 local terms energy: -155.373320 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -574.261999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499508 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.242 local terms energy: -160.259171 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -566.022782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864237 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.011 local terms energy: -152.565767 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -543.181536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.181536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.499297 (E_RNA) where: Base-Base interactions energy: -411.191 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.043 local terms energy: -132.265351 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -48.588 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -543.908489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.908489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.282071 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.001 local terms energy: -137.513338 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -46.938 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: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -542.909034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.909034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.001585 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.001 local terms energy: -136.930385 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -413.369189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.369189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.857057 (E_RNA) where: Base-Base interactions energy: -315.389 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.599 local terms energy: -102.869359 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -610.711080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.711080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204216 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.002 local terms energy: -169.835947 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -51.498 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: 189 Temperature: 0.950000 Total energy: -585.317069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993410 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.005 local terms energy: -164.370192 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -588.610853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027035 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.002 local terms energy: -163.339562 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -579.335503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.703782 (E_RNA) where: Base-Base interactions energy: -422.120 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.001 local terms energy: -158.160100 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -577.410802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.994300 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.007 local terms energy: -155.557551 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.407 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -550.299739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.299739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.644994 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.003 local terms energy: -143.967951 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 1.345 (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: 189 Temperature: 1.200000 Total energy: -553.966323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.966323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316038 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.003 local terms energy: -146.107229 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.849 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: 189 Temperature: 1.250000 Total energy: -559.969550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.969550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.422109 (E_RNA) where: Base-Base interactions energy: -411.614 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.001 local terms energy: -148.807099 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.889 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: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -539.608814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327204 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.001 local terms energy: -136.633926 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.874 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -405.589223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.589223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.040259 (E_RNA) where: Base-Base interactions energy: -299.830 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.647 local terms energy: -115.563284 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 10.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -602.546503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756875 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.041 local terms energy: -171.337065 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.847 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: 190 Temperature: 0.950000 Total energy: -589.879432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.879432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052529 (E_RNA) where: Base-Base interactions energy: -428.686 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.000 local terms energy: -163.042740 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -582.443974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.443974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.468211 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.044 local terms energy: -149.770558 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -584.315293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476736 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.001 local terms energy: -157.887837 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -577.577085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.577085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915356 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.007 local terms energy: -149.432666 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -48.442 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -563.162095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.162095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289048 (E_RNA) where: Base-Base interactions energy: -410.235 where: short stacking energy: -153.777 Base-Backbone interact. energy: 1.106 local terms energy: -154.159924 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -45.976 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -551.556096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.556096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.037112 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.063 local terms energy: -143.627829 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -44.920 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -545.016241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.016241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.556271 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.081 local terms energy: -128.279525 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -45.621 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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -549.585838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.585838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600451 (E_RNA) where: Base-Base interactions energy: -403.537 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.007 local terms energy: -147.055833 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -49.808 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: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -426.352383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.352383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.530234 (E_RNA) where: Base-Base interactions energy: -313.720 where: short stacking energy: -113.096 Base-Backbone interact. energy: -1.238 local terms energy: -115.572480 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 4.178 (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: 191 Temperature: 0.900000 Total energy: -597.918864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.918864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.184524 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.000 local terms energy: -164.640304 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.584 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -586.653760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743260 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.043 local terms energy: -160.505779 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -573.336357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.772998 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.192 local terms energy: -149.488329 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -579.843385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.843385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195909 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -153.581388 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -559.069231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.069231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.746783 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.005 local terms energy: -145.525348 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -566.559600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.559600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918119 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.007 local terms energy: -149.790754 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.109 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -550.810197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.810197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016363 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.008 local terms energy: -142.636974 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -554.757338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.757338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.996293 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.001 local terms energy: -148.000456 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -550.752669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.716838 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.003 local terms energy: -147.990224 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.614 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -436.985009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.985009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.579550 (E_RNA) where: Base-Base interactions energy: -324.492 where: short stacking energy: -117.755 Base-Backbone interact. energy: 0.256 local terms energy: -119.343211 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -608.406879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.406879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013373 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.000 local terms energy: -174.397771 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -595.997073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.997073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.295548 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.042 local terms energy: -163.853425 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -47.632 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -579.785928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.927623 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.002 local terms energy: -151.276280 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -566.509096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684702 (E_RNA) where: Base-Base interactions energy: -415.668 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.635 local terms energy: -150.381581 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.096 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -570.967656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.967656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299433 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.013 local terms energy: -145.107538 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -563.571270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.571270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.028534 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.006 local terms energy: -149.788312 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -565.146239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.725410 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.003 local terms energy: -144.433082 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -537.633831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.633831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.778741 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.053 local terms energy: -127.584390 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -43.522 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: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -535.415376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.415376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761468 (E_RNA) where: Base-Base interactions energy: -398.304 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.279 local terms energy: -137.179264 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -435.682578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.682578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.884151 (E_RNA) where: Base-Base interactions energy: -322.154 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.331 local terms energy: -119.399228 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 6.202 (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: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.815074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.815074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109404 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.290 local terms energy: -171.503050 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -582.537823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.537823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896445 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.001 local terms energy: -155.404576 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -588.327852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.327852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363945 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.000 local terms energy: -163.566609 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -576.414892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758661 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.003 local terms energy: -149.854375 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -569.799837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940791 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.005 local terms energy: -143.175518 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -566.080081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585787 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.197 local terms energy: -151.487964 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -550.584523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.584523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.199406 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.004 local terms energy: -132.675090 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.476 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: 193 Temperature: 1.250000 Total energy: -535.547653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.547653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.612641 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.003 local terms energy: -132.209669 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -46.048 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -540.676466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.676466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069736 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.004 local terms energy: -136.433548 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -412.660249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.660249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.295476 (E_RNA) where: Base-Base interactions energy: -298.185 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.760 local terms energy: -121.351235 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 7.635 (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: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -603.524423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.524423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622922 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.001 local terms energy: -171.850196 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -586.741010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.903095 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.009 local terms energy: -160.025235 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -588.425321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.425321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099233 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.122 local terms energy: -163.761292 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -579.967459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.967459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.182188 (E_RNA) where: Base-Base interactions energy: -420.096 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.003 local terms energy: -160.083055 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -49.267 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -576.278113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.278113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.775206 (E_RNA) where: Base-Base interactions energy: -423.289 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.033 local terms energy: -153.452976 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.265 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -563.847142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.847142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.263163 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.019 local terms energy: -155.142004 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -546.995414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.995414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.276750 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.003 local terms energy: -131.536480 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -546.746039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.149629 (E_RNA) where: Base-Base interactions energy: -403.109 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.001 local terms energy: -144.039423 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -547.882966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347286 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.000 local terms energy: -148.532763 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -44.779 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -418.295453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.295453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.165699 (E_RNA) where: Base-Base interactions energy: -311.211 where: short stacking energy: -92.303 Base-Backbone interact. energy: -0.261 local terms energy: -110.694372 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -600.895684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.169615 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.001 local terms energy: -167.989798 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -598.148164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.148164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.356019 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.001 local terms energy: -169.122567 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -50.812 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -583.849585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.849585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.371616 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.000 local terms energy: -153.529448 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -566.122439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.122439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.975060 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.175 local terms energy: -148.386635 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.443 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: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -566.138041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.581177 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.004 local terms energy: -154.587286 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.704 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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -556.948197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.948197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138897 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.001 local terms energy: -150.915164 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -50.289 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -560.490495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.490495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.842800 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.181 local terms energy: -154.487047 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -545.951222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.951222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344384 (E_RNA) where: Base-Base interactions energy: -397.019 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.001 local terms energy: -149.324518 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -534.005901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.005901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.464353 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.003 local terms energy: -130.113872 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -406.191545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.191545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.903782 (E_RNA) where: Base-Base interactions energy: -301.922 where: short stacking energy: -105.219 Base-Backbone interact. energy: -0.120 local terms energy: -110.862386 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -600.373103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847774 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.000 local terms energy: -161.819197 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -48.969 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -588.224979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.224979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469696 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.478 local terms energy: -158.304460 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -591.011590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117585 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.003 local terms energy: -153.130970 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -573.172604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.172604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.512938 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.010 local terms energy: -151.752330 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -585.717952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.989115 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.001 local terms energy: -151.799212 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -51.394 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -570.002484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346412 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.041 local terms energy: -150.323568 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -562.900139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.900139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134564 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -154.641 Base-Backbone interact. energy: -1.371 local terms energy: -158.456789 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.097 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: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -560.729870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020904 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.001 local terms energy: -147.648442 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.963 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: 196 Temperature: 1.300000 Total energy: -537.733603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.733603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.117516 (E_RNA) where: Base-Base interactions energy: -399.427 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.001 local terms energy: -140.133002 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -412.239351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.239351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.158690 (E_RNA) where: Base-Base interactions energy: -311.819 where: short stacking energy: -113.565 Base-Backbone interact. energy: 0.114 local terms energy: -108.453542 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -604.464799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.464799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.545763 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.000 local terms energy: -166.251840 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -591.734156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.072869 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.244 local terms energy: -162.278172 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.984 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -591.000143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.000143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337498 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.001 local terms energy: -162.343127 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.454 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -590.139057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.139057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299469 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.001 local terms energy: -163.090398 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -570.724908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.724908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.865773 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.001 local terms energy: -153.128490 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -45.811 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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -563.217321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.217321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.885671 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.000 local terms energy: -151.688707 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -47.013 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -553.050353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.050353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355699 (E_RNA) where: Base-Base interactions energy: -406.033 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.001 local terms energy: -147.321252 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -48.215 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: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -550.505623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.505623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.091004 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.001 local terms energy: -157.872362 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -537.414222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.414222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.120479 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.004 local terms energy: -139.020305 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -409.938155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.938155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.878188 (E_RNA) where: Base-Base interactions energy: -297.609 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.101 local terms energy: -118.168265 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 5.940 (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: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -609.582348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.582348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.847862 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.002 local terms energy: -164.940945 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -596.722691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071507 (E_RNA) where: Base-Base interactions energy: -442.482 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.000 local terms energy: -154.588908 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -47.546 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: 198 Temperature: 1.000000 Total energy: -582.339920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596813 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.000 local terms energy: -150.471017 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -46.732 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: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -572.991193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.471956 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.001 local terms energy: -155.701929 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -50.766 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: 198 Temperature: 1.100000 Total energy: -564.633022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.633022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022741 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.043 local terms energy: -143.983804 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -566.231413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.231413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.594816 (E_RNA) where: Base-Base interactions energy: -412.470 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.005 local terms energy: -154.119305 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -47.075 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -559.328105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.328105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.537331 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.003 local terms energy: -147.727076 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -543.936170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361560 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -143.675 Base-Backbone interact. energy: -0.001 local terms energy: -145.480434 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -538.643294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.219400 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.042 local terms energy: -146.724786 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -49.414 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -396.679575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.679575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.639724 (E_RNA) where: Base-Base interactions energy: -285.045 where: short stacking energy: -105.623 Base-Backbone interact. energy: -0.726 local terms energy: -121.869230 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 10.960 (S_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: 199 Temperature: 0.900000 Total energy: -608.623986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.623986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.088652 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.000 local terms energy: -176.503126 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -52.033 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: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -592.706593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.706593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.788607 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.213 local terms energy: -161.069928 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -590.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628184 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.009 local terms energy: -162.157335 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -577.004773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.004773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532559 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.002 local terms energy: -153.673154 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -567.640152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.640152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750646 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.578 local terms energy: -152.113877 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -562.851442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296949 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -151.420 Base-Backbone interact. energy: 0.237 local terms energy: -151.127796 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -561.776932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.776932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530028 (E_RNA) where: Base-Base interactions energy: -415.748 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.001 local terms energy: -146.781548 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -545.625050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.625050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.728317 (E_RNA) where: Base-Base interactions energy: -408.433 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.584 local terms energy: -136.711702 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.028 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -555.932298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.932298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.233905 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.001 local terms energy: -158.492180 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -407.586782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.586782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.767633 (E_RNA) where: Base-Base interactions energy: -300.910 where: short stacking energy: -107.278 Base-Backbone interact. energy: -0.054 local terms energy: -115.803810 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 9.181 (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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -613.155055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.155055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.619356 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -169.651 Base-Backbone interact. energy: 0.534 local terms energy: -180.157575 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -53.548 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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -599.087777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.087777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.420727 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.047 local terms energy: -166.668969 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -586.656308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.656308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849543 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.000 local terms energy: -159.708014 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -572.720146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440769 (E_RNA) where: Base-Base interactions energy: -420.527 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.284 local terms energy: -152.629969 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.027 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -569.330488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.330488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968602 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.001 local terms energy: -155.975719 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -46.742 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -571.013704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.258499 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -153.969 Base-Backbone interact. energy: -0.009 local terms energy: -153.855227 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -550.889137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.422723 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.003 local terms energy: -137.639446 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -49.695 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -546.897803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.897803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.127111 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.002 local terms energy: -131.703075 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -548.142035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.142035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.022013 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.003 local terms energy: -149.547653 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -394.846148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.846148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.038966 (E_RNA) where: Base-Base interactions energy: -293.733 where: short stacking energy: -106.258 Base-Backbone interact. energy: 1.346 local terms energy: -111.651645 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -600.079210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.079210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302598 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.003 local terms energy: -169.289198 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -584.783294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.783294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593390 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.002 local terms energy: -155.930960 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -585.743898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041596 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.208 local terms energy: -168.483320 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.326 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -577.151231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.151231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602815 (E_RNA) where: Base-Base interactions energy: -421.488 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.001 local terms energy: -156.113305 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.615 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -566.030423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.621294 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.042 local terms energy: -158.683577 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -573.240700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.240700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499138 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.042 local terms energy: -152.075325 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -561.276128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.276128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.629671 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.020 local terms energy: -141.798822 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -555.382242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.382242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035062 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.047 local terms energy: -145.649115 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.230 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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -546.708552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.708552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.551731 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.001 local terms energy: -143.555259 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -47.653 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: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -400.069965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.069965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.534288 (E_RNA) where: Base-Base interactions energy: -307.470 where: short stacking energy: -104.493 Base-Backbone interact. energy: -0.250 local terms energy: -98.814091 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -596.559253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.559253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.840921 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.123 local terms energy: -161.761792 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -49.484 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -596.870161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.870161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.350724 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.000 local terms energy: -170.387302 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -587.446940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.462415 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.001 local terms energy: -160.862246 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.218 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -584.881111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.881111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917494 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.000 local terms energy: -163.088478 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -580.132339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210814 (E_RNA) where: Base-Base interactions energy: -424.160 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.008 local terms energy: -156.042155 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -571.394961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.732491 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.002 local terms energy: -148.704333 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -555.225096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.225096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.308160 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.062 local terms energy: -142.173527 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -47.504 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -556.975248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.321788 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.008 local terms energy: -148.549201 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -537.408077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.408077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970850 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.632 local terms energy: -133.049081 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -46.083 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -372.689481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.689481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.756620 (E_RNA) where: Base-Base interactions energy: -282.405 where: short stacking energy: -118.000 Base-Backbone interact. energy: 1.091 local terms energy: -103.441989 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -603.696832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.696832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735051 (E_RNA) where: Base-Base interactions energy: -433.569 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.000 local terms energy: -170.165557 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -599.465378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709420 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.000 local terms energy: -169.853515 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.565 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -578.632572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.632572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396626 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.270 local terms energy: -158.709027 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -51.692 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -575.676050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.676050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787239 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.001 local terms energy: -146.296954 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -566.998619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.316958 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.002 local terms energy: -151.678807 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -49.258 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: 203 Temperature: 1.150000 Total energy: -560.234763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.234763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.557981 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.008 local terms energy: -139.097090 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -546.529234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.529234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995980 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.017 local terms energy: -135.181879 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -559.465020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.465020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776930 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.010 local terms energy: -145.561956 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -50.669 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: 203 Temperature: 1.300000 Total energy: -548.070644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.070644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.582506 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.003 local terms energy: -145.580920 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -354.145365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.145365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.347181 (E_RNA) where: Base-Base interactions energy: -253.879 where: short stacking energy: -88.923 Base-Backbone interact. energy: -1.022 local terms energy: -106.446080 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 7.202 (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: 204 Temperature: 0.900000 Total energy: -601.170862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.170862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402852 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.000 local terms energy: -168.554154 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -52.260 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -592.443320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933972 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.001 local terms energy: -167.493276 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.790 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -578.525410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777383 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.004 local terms energy: -152.085492 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -576.772278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.162961 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.045 local terms energy: -159.898054 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -576.521214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.521214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.282406 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.083 local terms energy: -156.924573 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -556.327530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.327530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.513658 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.051 local terms energy: -133.860133 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -50.202 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -546.716150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.059189 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.241 local terms energy: -151.697225 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -47.264 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -559.244876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555568 (E_RNA) where: Base-Base interactions energy: -416.282 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.004 local terms energy: -143.269532 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.949 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: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -549.582692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.718806 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.000 local terms energy: -148.312064 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 1.136 (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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -353.922284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.922284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.664705 (E_RNA) where: Base-Base interactions energy: -271.809 where: short stacking energy: -105.414 Base-Backbone interact. energy: -0.135 local terms energy: -97.720233 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 15.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -597.352382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683205 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.003 local terms energy: -167.631771 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -589.758482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.758482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019844 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.018 local terms energy: -160.773473 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -583.809371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.809371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.942650 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.001 local terms energy: -158.317207 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -583.230874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446260 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.000 local terms energy: -153.089570 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.951 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -572.178680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.178680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525685 (E_RNA) where: Base-Base interactions energy: -412.455 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.001 local terms energy: -160.070314 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -47.503 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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -571.026160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.551407 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.006 local terms energy: -158.762212 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -563.331726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.331726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.668969 (E_RNA) where: Base-Base interactions energy: -422.097 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.002 local terms energy: -142.877569 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -557.818429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.137784 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.004 local terms energy: -146.645155 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -48.165 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: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -550.109277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.109277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.604506 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.002 local terms energy: -135.634362 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -366.669794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.669794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.558767 (E_RNA) where: Base-Base interactions energy: -268.981 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.703 local terms energy: -107.874624 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 10.889 (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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -596.458515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.458515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.764230 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.001 local terms energy: -165.276485 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -587.094753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.689149 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.052 local terms energy: -161.060416 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -584.072621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276892 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.122 local terms energy: -157.575558 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -576.675504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.144368 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.010 local terms energy: -151.442667 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -571.058816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.058816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499735 (E_RNA) where: Base-Base interactions energy: -417.905 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.160 local terms energy: -153.434055 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -566.170205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.170205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340153 (E_RNA) where: Base-Base interactions energy: -414.143 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.001 local terms energy: -152.196212 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -557.701089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.701089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.034937 (E_RNA) where: Base-Base interactions energy: -403.627 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.002 local terms energy: -154.405454 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -555.465685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242545 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.011 local terms energy: -140.053465 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -554.862189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.862189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439321 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.064 local terms energy: -153.093027 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -376.240139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.240139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.578393 (E_RNA) where: Base-Base interactions energy: -293.010 where: short stacking energy: -94.131 Base-Backbone interact. energy: -0.117 local terms energy: -89.451306 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 6.338 (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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -594.279378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.670018 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.044 local terms energy: -165.162401 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -589.775673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.775673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081818 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.181 local terms energy: -166.830761 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -583.232700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.232700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548962 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.045 local terms energy: -152.820242 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -582.421368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.421368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870419 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.253 local terms energy: -157.386435 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -46.232 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: 207 Temperature: 1.100000 Total energy: -563.654824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.654824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.560691 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.003 local terms energy: -152.090681 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.702 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: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -556.961026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237523 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.004 local terms energy: -147.118709 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -553.387290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.387290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.592958 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.003 local terms energy: -137.486084 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -540.242124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.242124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.884235 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.001 local terms energy: -134.707286 where: bonds (distance) C4'-P energy: -9.575 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -47.360 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: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -549.072931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.198229 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.011 local terms energy: -145.201683 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -47.521 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -414.231005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.231005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.202963 (E_RNA) where: Base-Base interactions energy: -304.307 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.107 local terms energy: -116.788560 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -603.432089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.135315 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.213 local terms energy: -167.252525 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -593.984701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120705 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.006 local terms energy: -154.831642 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -50.330 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: 208 Temperature: 1.000000 Total energy: -581.681927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.681927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.068021 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.001 local terms energy: -161.022649 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -571.869162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.869162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038225 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.578 local terms energy: -148.750503 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -567.289884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.289884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.645868 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.470 local terms energy: -148.512995 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -564.520972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586358 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.048 local terms energy: -151.836109 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.429 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: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -543.022846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.022846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.190997 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.002 local terms energy: -134.316766 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -44.347 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -546.169930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.169930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.689901 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.001 local terms energy: -140.400460 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -528.340909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.340909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.023833 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.009 local terms energy: -137.116583 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -403.542652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.542652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.656290 (E_RNA) where: Base-Base interactions energy: -297.122 where: short stacking energy: -106.512 Base-Backbone interact. energy: 1.946 local terms energy: -123.479773 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 15.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -598.400170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685359 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.003 local terms energy: -171.203482 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -585.426003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.426003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803810 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.002 local terms energy: -159.552935 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -588.887375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500174 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.002 local terms energy: -159.937561 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.054 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -579.374052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.619252 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.006 local terms energy: -155.189990 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -576.421821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.421821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.143568 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -156.468 Base-Backbone interact. energy: 1.127 local terms energy: -158.990894 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -547.683828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.683828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.152337 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.082 local terms energy: -135.217225 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -47.962 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -549.233652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.233652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.835878 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.020 local terms energy: -145.151352 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -551.179420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871520 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.001 local terms energy: -143.612620 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -528.652634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.652634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146441 (E_RNA) where: Base-Base interactions energy: -403.687 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.008 local terms energy: -125.450493 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -407.092457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.092457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.086624 (E_RNA) where: Base-Base interactions energy: -305.190 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.185 local terms energy: -108.710903 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -591.564749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974685 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.115 local terms energy: -168.401345 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -51.073 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: 210 Temperature: 0.950000 Total energy: -586.395270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.792726 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.028 local terms energy: -161.510562 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -585.332095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.332095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644117 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.002 local terms energy: -155.807706 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -584.374358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.374358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.547572 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.003 local terms energy: -156.196770 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -568.542225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.542225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843639 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.294 local terms energy: -151.812582 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -572.539932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.967488 (E_RNA) where: Base-Base interactions energy: -415.241 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.016 local terms energy: -157.710298 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -51.060 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -564.749458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002666 (E_RNA) where: Base-Base interactions energy: -411.392 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.292 local terms energy: -153.318971 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -48.647 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: 210 Temperature: 1.250000 Total energy: -542.478807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.478807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.146817 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.157 local terms energy: -133.534500 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 1.668 (S_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: 210 Temperature: 1.300000 Total energy: -527.134606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.134606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.782990 (E_RNA) where: Base-Base interactions energy: -394.462 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.003 local terms energy: -133.318510 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -45.986 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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -407.462902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.462902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.431343 (E_RNA) where: Base-Base interactions energy: -298.303 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.636 local terms energy: -113.492734 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 4.968 (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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -599.507399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.572180 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.163 local terms energy: -166.105665 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -51.253 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: 211 Temperature: 0.950000 Total energy: -593.112404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467215 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.005 local terms energy: -179.193482 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -593.864192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.864192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.972786 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.046 local terms energy: -160.042554 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.750 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -577.550899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.550899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.264766 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.049 local terms energy: -153.856147 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -579.826051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.129172 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.002 local terms energy: -162.202216 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -575.498821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.498821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.198139 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.006 local terms energy: -159.548188 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -536.886162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.886162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.400038 (E_RNA) where: Base-Base interactions energy: -391.914 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.011 local terms energy: -145.474874 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -47.635 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -556.663723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225131 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.038 local terms energy: -144.420226 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -536.054645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.054645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.458020 (E_RNA) where: Base-Base interactions energy: -407.090 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.022 local terms energy: -129.346215 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -413.188169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.188169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.439091 (E_RNA) where: Base-Base interactions energy: -315.605 where: short stacking energy: -111.660 Base-Backbone interact. energy: -0.401 local terms energy: -101.433411 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -599.252718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.718465 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.000 local terms energy: -162.449694 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -596.062241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.062241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.423316 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.005 local terms energy: -165.012470 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.195 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -578.785534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.970265 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.130 local terms energy: -153.292252 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -588.069519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312968 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.042 local terms energy: -161.488476 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -583.248472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.248472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419982 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.569 local terms energy: -156.676326 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -51.005 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -567.724765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.434303 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.020 local terms energy: -156.403247 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -553.980863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.980863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.302996 (E_RNA) where: Base-Base interactions energy: -405.592 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.049 local terms energy: -148.661617 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -50.319 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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -543.759717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.759717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.282813 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.004 local terms energy: -139.366558 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -530.236392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.236392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.976987 (E_RNA) where: Base-Base interactions energy: -403.960 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.017 local terms energy: -126.999392 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -43.386 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -396.657123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.657123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.050842 (E_RNA) where: Base-Base interactions energy: -297.893 where: short stacking energy: -101.265 Base-Backbone interact. energy: -0.755 local terms energy: -106.402982 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -593.963249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.391764 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.002 local terms energy: -164.485030 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -587.211159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448722 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.011 local terms energy: -162.440654 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -587.735848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.234488 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.001 local terms energy: -160.680838 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -580.389499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.524965 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.005 local terms energy: -161.272488 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -579.695035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.695035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.922325 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.242 local terms energy: -161.450685 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -50.258 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -558.570658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.570658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872001 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.001 local terms energy: -141.293214 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -46.633 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: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -578.670696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999038 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.062 local terms energy: -152.318248 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -49.441 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: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -541.313914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.313914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.747370 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.245 local terms energy: -138.868631 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -515.759987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.759987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.049885 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.010 local terms energy: -134.985898 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -389.190466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.190466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.573818 (E_RNA) where: Base-Base interactions energy: -306.651 where: short stacking energy: -98.150 Base-Backbone interact. energy: 1.212 local terms energy: -90.135575 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -601.280191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.280191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.679340 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.124 local terms energy: -164.151787 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -52.022 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -590.336268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.336268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623646 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.001 local terms energy: -157.599817 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.380 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: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -587.421576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871658 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.006 local terms energy: -153.318573 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -592.002675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174787 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.002 local terms energy: -155.205984 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.419 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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -565.029174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.029174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.476487 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.001 local terms energy: -142.318065 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -573.957258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323342 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.004 local terms energy: -153.410574 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -550.054165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.054165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333216 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.005 local terms energy: -146.503827 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -556.986754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.986754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.398230 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.016 local terms energy: -144.057851 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -51.740 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: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -534.870677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.870677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.450781 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.128 local terms energy: -140.062603 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -50.277 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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -425.365859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.365859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.036346 (E_RNA) where: Base-Base interactions energy: -309.317 where: short stacking energy: -121.582 Base-Backbone interact. energy: -1.069 local terms energy: -128.649875 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 13.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -596.797464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.797464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.128133 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.002 local terms energy: -173.208102 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -591.432605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.213326 (E_RNA) where: Base-Base interactions energy: -422.680 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.043 local terms energy: -169.490154 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -583.737792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.737792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944875 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.002 local terms energy: -150.886183 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -575.897339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.897339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.202083 (E_RNA) where: Base-Base interactions energy: -420.028 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.127 local terms energy: -157.046723 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -47.855 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -580.304441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.304441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389020 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.157 local terms energy: -153.909278 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -549.157336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530475 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.006 local terms energy: -142.878451 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -559.388504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.388504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.863695 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -154.641 Base-Backbone interact. energy: 0.202 local terms energy: -148.374667 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -536.872090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.872090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324517 (E_RNA) where: Base-Base interactions energy: -401.721 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.003 local terms energy: -135.600149 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -530.780129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.780129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.493661 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.049 local terms energy: -138.742786 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -428.361777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.361777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.591470 (E_RNA) where: Base-Base interactions energy: -320.666 where: short stacking energy: -113.159 Base-Backbone interact. energy: 2.144 local terms energy: -121.069134 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 11.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -600.148258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.148258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.252527 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.124 local terms energy: -169.760617 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -592.603425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987067 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.001 local terms energy: -161.971131 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -50.425 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -587.621961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.621961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929073 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.438 local terms energy: -159.274911 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.815530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.334914 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.000 local terms energy: -168.839313 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -575.254636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.254636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.530595 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.002 local terms energy: -163.628458 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -543.000114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.000114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.756251 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.136 local terms energy: -135.188746 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -541.000798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.418944 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.001 local terms energy: -151.041746 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -44.274 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: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -552.196472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.692395 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.043 local terms energy: -150.206048 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -538.981487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.981487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974544 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.174 local terms energy: -134.002258 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.211 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -452.057332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.057332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.707831 (E_RNA) where: Base-Base interactions energy: -339.588 where: short stacking energy: -121.205 Base-Backbone interact. energy: 0.173 local terms energy: -115.292938 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -602.614812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.614812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.773699 (E_RNA) where: Base-Base interactions energy: -441.557 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.002 local terms energy: -161.214310 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -593.314309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483749 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.000 local terms energy: -165.297066 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -581.560705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.560705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798259 (E_RNA) where: Base-Base interactions energy: -433.759 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.011 local terms energy: -148.028479 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -579.240600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.240600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.341523 (E_RNA) where: Base-Base interactions energy: -418.144 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.001 local terms energy: -161.402302 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -582.974230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.974230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.314068 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.008 local terms energy: -162.542866 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -50.141 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -561.543194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.543194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.858549 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.001 local terms energy: -147.449314 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -541.060701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.060701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504643 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.165 local terms energy: -141.159663 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -553.403409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.469637 (E_RNA) where: Base-Base interactions energy: -398.361 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.000 local terms energy: -156.271548 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -537.756015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.756015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.168808 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.171 local terms energy: -150.807912 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -48.623 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: 217 Temperature: 1.350000 Total energy: -428.826544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.826544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.415233 (E_RNA) where: Base-Base interactions energy: -320.750 where: short stacking energy: -119.564 Base-Backbone interact. energy: -0.537 local terms energy: -112.128673 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -601.289623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.289623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544495 (E_RNA) where: Base-Base interactions energy: -440.902 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.002 local terms energy: -160.912394 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -595.813265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856078 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.002 local terms energy: -158.933739 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -585.078815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499005 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.007 local terms energy: -156.791319 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -580.008156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.008156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186842 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.001 local terms energy: -155.517963 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -558.689063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.689063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.349601 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.008 local terms energy: -142.535530 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -47.372 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -579.106515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.106515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709802 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.002 local terms energy: -169.689154 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -49.245 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -548.971990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.256625 (E_RNA) where: Base-Base interactions energy: -407.431 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.082 local terms energy: -143.929323 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.285 (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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -561.264779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487694 (E_RNA) where: Base-Base interactions energy: -419.253 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.004 local terms energy: -142.230839 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -45.861 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -545.913899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.913899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528975 (E_RNA) where: Base-Base interactions energy: -391.790 where: short stacking energy: -145.200 Base-Backbone interact. energy: -0.002 local terms energy: -154.736991 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -449.473302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.888490 (E_RNA) where: Base-Base interactions energy: -334.375 where: short stacking energy: -127.924 Base-Backbone interact. energy: -0.540 local terms energy: -118.972711 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -596.597756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.597756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.841030 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.163 local terms energy: -161.203032 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -591.687179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.687179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878396 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.003 local terms energy: -156.164746 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -581.627410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.627410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247285 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.000 local terms energy: -160.116418 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -572.214091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.214091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533612 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.010 local terms energy: -148.321737 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -49.423 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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -583.334238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.700128 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.001 local terms energy: -157.308294 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -576.650951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.650951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927320 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.001 local terms energy: -144.769374 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -550.136459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481324 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.001 local terms energy: -150.166485 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.345 (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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -544.744192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.744192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487871 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.023 local terms energy: -138.849744 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -545.194623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.194623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.736253 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.005 local terms energy: -149.945575 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.116 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -462.283029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.283029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.267250 (E_RNA) where: Base-Base interactions energy: -356.691 where: short stacking energy: -128.427 Base-Backbone interact. energy: -1.132 local terms energy: -107.444140 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -34.607 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -599.005650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.005650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.188133 (E_RNA) where: Base-Base interactions energy: -438.081 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.002 local terms energy: -163.803823 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -587.644472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085462 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -157.902161 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -581.913021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957282 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.123 local terms energy: -154.293370 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.546 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -573.354604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595701 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.212 local terms energy: -152.442590 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -572.165645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.560584 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.042 local terms energy: -149.770008 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -566.188356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667086 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.289 local terms energy: -156.231719 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -552.755315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.025023 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.239 local terms energy: -126.456163 where: bonds (distance) C4'-P energy: -8.576 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -555.784141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.579604 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.008 local terms energy: -145.964726 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -550.662545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.662545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.979010 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.005 local terms energy: -150.538695 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -51.382 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -487.034500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.034500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.970567 (E_RNA) where: Base-Base interactions energy: -367.107 where: short stacking energy: -124.678 Base-Backbone interact. energy: -1.107 local terms energy: -119.757346 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -36.366 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -598.822311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966970 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.000 local terms energy: -166.318461 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -595.001436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216896 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.005 local terms energy: -157.857590 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.200579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427342 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.000 local terms energy: -159.860487 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.068 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: 221 Temperature: 1.050000 Total energy: -582.792250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.792250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056759 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.003 local terms energy: -158.332921 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.572 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: 221 Temperature: 1.100000 Total energy: -581.740537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.740537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955528 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.002 local terms energy: -156.193579 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -556.881083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.784789 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.282 local terms energy: -146.690208 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -564.103570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.452607 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.007 local terms energy: -140.889110 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -548.808357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.808357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462059 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.042 local terms energy: -151.013927 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -546.150498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.150498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.863806 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.030 local terms energy: -142.479147 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -494.100063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.100063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.900838 (E_RNA) where: Base-Base interactions energy: -368.883 where: short stacking energy: -131.289 Base-Backbone interact. energy: 0.432 local terms energy: -128.450286 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -594.719224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.719224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952380 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.006 local terms energy: -160.915027 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -591.629774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950936 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.238 local terms energy: -158.689106 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -593.400558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044741 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.001 local terms energy: -158.920415 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.166 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: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -583.367390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502466 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.003 local terms energy: -162.316157 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -557.389315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.389315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.559275 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.004 local terms energy: -142.307855 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -566.460720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035208 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.008 local terms energy: -154.374146 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -561.728024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109331 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.000 local terms energy: -161.311366 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -549.307861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940719 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.009 local terms energy: -144.692284 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -552.708197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.367062 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.225 local terms energy: -140.254495 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -49.156 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -496.055991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.055991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476002 (E_RNA) where: Base-Base interactions energy: -357.575 where: short stacking energy: -127.850 Base-Backbone interact. energy: -1.105 local terms energy: -137.795495 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -593.927462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.927462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067161 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.000 local terms energy: -168.583904 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -597.315777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.634266 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.001 local terms energy: -167.331812 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -50.971 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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -581.777840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.233034 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.008 local terms energy: -157.738524 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -574.025513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.025513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419796 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.001 local terms energy: -152.896933 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -569.618022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.095459 (E_RNA) where: Base-Base interactions energy: -416.268 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.001 local terms energy: -153.826595 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -563.373556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.373556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505510 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.000 local terms energy: -149.098944 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -562.845245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.845245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228971 (E_RNA) where: Base-Base interactions energy: -397.998 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.173 local terms energy: -165.058476 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -550.321287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.321287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480410 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.020 local terms energy: -136.017263 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -540.246837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.246837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.828062 (E_RNA) where: Base-Base interactions energy: -404.417 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.003 local terms energy: -136.408118 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -49.754 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: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -498.050811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.050811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551670 (E_RNA) where: Base-Base interactions energy: -380.466 where: short stacking energy: -138.901 Base-Backbone interact. energy: -1.157 local terms energy: -117.928741 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 1.501 (S_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: 224 Temperature: 0.900000 Total energy: -603.021893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.021893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.425916 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -164.487101 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.547 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: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -591.856975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011559 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.122 local terms energy: -164.102881 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -591.526480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.526480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.707939 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.257 local terms energy: -155.934466 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.784 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -589.105250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.105250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.618637 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.005 local terms energy: -162.324241 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -50.044 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -570.499086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814636 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.006 local terms energy: -159.861378 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -566.335946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.335946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909184 (E_RNA) where: Base-Base interactions energy: -417.158 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.004 local terms energy: -149.747562 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -48.651 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -562.601376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.169721 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.618 local terms energy: -148.897210 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -544.737505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.737505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508092 (E_RNA) where: Base-Base interactions energy: -406.977 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.037 local terms energy: -138.493488 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.176 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: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -539.297458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.297458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.043465 (E_RNA) where: Base-Base interactions energy: -402.251 where: short stacking energy: -154.724 Base-Backbone interact. energy: -1.170 local terms energy: -136.621779 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -501.686878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.686878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.071183 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -141.583 Base-Backbone interact. energy: 1.245 local terms energy: -127.389890 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -589.558906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.558906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738775 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.239 local terms energy: -159.821087 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -592.992718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.142397 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.001 local terms energy: -162.011603 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -51.706 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -592.225152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566759 (E_RNA) where: Base-Base interactions energy: -436.110 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.158 local terms energy: -156.400784 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -582.993158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756393 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.081 local terms energy: -159.777074 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -579.014695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.387252 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.491 local terms energy: -153.651185 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -571.386678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765926 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.001 local terms energy: -155.262979 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -557.594734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.452514 (E_RNA) where: Base-Base interactions energy: -404.704 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.631 local terms energy: -153.117857 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -50.763 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -535.321617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.321617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138730 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.002 local terms energy: -137.790030 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -48.480 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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -549.922704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311386 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.239 local terms energy: -146.136388 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -497.973883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.973883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.400954 (E_RNA) where: Base-Base interactions energy: -361.628 where: short stacking energy: -135.124 Base-Backbone interact. energy: 0.699 local terms energy: -139.471134 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -601.821278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.821278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.128796 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.000 local terms energy: -169.864746 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.296 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: 226 Temperature: 0.950000 Total energy: -588.571606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.571606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829474 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.007 local terms energy: -160.677616 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.718 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -580.394257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.614892 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.041 local terms energy: -164.091547 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.221 (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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -585.176982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643778 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.003 local terms energy: -164.627685 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.118 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -569.940456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.940456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224890 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.588 local terms energy: -149.982384 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -566.305267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.305267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.198834 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.295 local terms energy: -147.147531 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.894 (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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -545.367986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.367986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783777 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.010 local terms energy: -131.914624 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -548.789749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342534 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.008 local terms energy: -144.333243 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -48.732 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -490.178133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.178133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.834454 (E_RNA) where: Base-Base interactions energy: -357.737 where: short stacking energy: -125.976 Base-Backbone interact. energy: -0.020 local terms energy: -133.076835 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -525.384349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.384349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.789914 (E_RNA) where: Base-Base interactions energy: -392.345 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.046 local terms energy: -133.398194 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -44.377 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -599.354745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677240 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.002 local terms energy: -166.195232 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -52.075 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: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -594.235901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.235901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.992446 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.592 local terms energy: -162.898531 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -580.897348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.145196 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.003 local terms energy: -151.778825 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.104 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -585.150599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.382367 (E_RNA) where: Base-Base interactions energy: -429.618 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.213 local terms energy: -155.551407 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -48.699 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: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -559.909863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.134985 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.006 local terms energy: -148.092413 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -556.176184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.176184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.396060 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.125 local terms energy: -133.783447 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -568.123562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074961 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.633 local terms energy: -161.497117 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.762 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -555.664912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.664912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.108829 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.002 local terms energy: -144.614925 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -497.225885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.225885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.208477 (E_RNA) where: Base-Base interactions energy: -362.602 where: short stacking energy: -130.152 Base-Backbone interact. energy: 1.147 local terms energy: -136.754165 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -522.465780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.465780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.858892 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -142.765 Base-Backbone interact. energy: -0.006 local terms energy: -136.007480 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -596.388641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.388641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674102 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.256 local terms energy: -156.826963 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -596.788807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.788807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.912608 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.000 local terms energy: -162.503786 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -575.224820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475777 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.001 local terms energy: -146.316887 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -48.011 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: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -578.207877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.207877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.618755 (E_RNA) where: Base-Base interactions energy: -423.729 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.230 local terms energy: -154.659744 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -561.506606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.088354 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.412 local terms energy: -148.596154 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -559.537300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.537300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029805 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.291 local terms energy: -147.963771 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.420 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -554.149959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.149959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802217 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.030 local terms energy: -143.643595 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -549.078576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.703906 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.001 local terms energy: -149.487619 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -541.961332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.961332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.227925 (E_RNA) where: Base-Base interactions energy: -400.452 where: short stacking energy: -151.099 Base-Backbone interact. energy: 0.176 local terms energy: -142.217290 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -485.690898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.690898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.524140 (E_RNA) where: Base-Base interactions energy: -379.326 where: short stacking energy: -134.293 Base-Backbone interact. energy: -1.711 local terms energy: -105.487438 where: bonds (distance) C4'-P energy: -6.695 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -35.853 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: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -594.132228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469991 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.016 local terms energy: -169.922163 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -586.362071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.362071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.709478 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.005 local terms energy: -167.957614 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.265 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: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -581.186570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.186570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.331121 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.003 local terms energy: -150.258923 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.650 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: 229 Temperature: 1.050000 Total energy: -575.885122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.428044 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.001 local terms energy: -157.005373 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -573.319433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378913 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.041 local terms energy: -148.945406 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -560.685230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.685230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.659912 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.002 local terms energy: -144.099993 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -47.747 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: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -550.666070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.666070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230201 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.225 local terms energy: -138.370530 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -549.547815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.547815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978716 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.240 local terms energy: -141.822845 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -548.278540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.278540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.927122 (E_RNA) where: Base-Base interactions energy: -396.735 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.001 local terms energy: -152.562759 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -471.342415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.342415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.462200 (E_RNA) where: Base-Base interactions energy: -353.731 where: short stacking energy: -132.274 Base-Backbone interact. energy: 2.118 local terms energy: -121.849104 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -592.050045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.050045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236711 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -163.788 Base-Backbone interact. energy: 0.011 local terms energy: -158.124186 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.181 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.928380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.928380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357503 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.007 local terms energy: -164.578317 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -587.484483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069450 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.240 local terms energy: -162.749934 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -47.226 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -574.552291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.552291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836990 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.001 local terms energy: -145.304366 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -47.481 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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -574.262652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046512 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.042 local terms energy: -150.691008 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -577.545723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.796963 (E_RNA) where: Base-Base interactions energy: -415.394 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.122 local terms energy: -162.281054 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.518 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -547.550037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.550037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.691815 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.002 local terms energy: -137.174565 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -552.605146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.605146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.987456 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.335 local terms energy: -143.931445 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -547.247276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.247276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.059703 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.012 local terms energy: -144.834689 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -464.848037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.848037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.335900 (E_RNA) where: Base-Base interactions energy: -338.509 where: short stacking energy: -119.641 Base-Backbone interact. energy: 3.517 local terms energy: -132.343868 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -602.237823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.237823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.403886 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.003 local terms energy: -160.592171 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -601.342753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.342753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.517105 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.240 local terms energy: -172.662017 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -587.458547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.458547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832048 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.003 local terms energy: -163.640335 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -582.097612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.097612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561962 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.005 local terms energy: -161.955810 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -575.609190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.163525 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.001 local terms energy: -162.300423 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -555.363696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.363696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657631 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.006 local terms energy: -141.561921 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -572.494119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.494119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572739 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.003 local terms energy: -152.016175 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -552.615793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.615793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.444350 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.044 local terms energy: -151.884657 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -543.725093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.725093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.247732 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.017 local terms energy: -143.855328 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -467.066576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.066576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.274087 (E_RNA) where: Base-Base interactions energy: -357.668 where: short stacking energy: -133.534 Base-Backbone interact. energy: 0.003 local terms energy: -113.608993 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -601.889512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.889512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.437242 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.001 local terms energy: -166.221879 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -49.859 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: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -598.708309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.828110 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.122 local terms energy: -161.289345 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.283 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -581.991402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362481 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.003 local terms energy: -157.321166 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -575.706978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.706978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.172364 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.001 local terms energy: -154.745653 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.139 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: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -574.296367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.296367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687868 (E_RNA) where: Base-Base interactions energy: -423.574 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.001 local terms energy: -151.113212 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -47.517 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: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -559.252207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.252207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417362 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.029 local terms energy: -147.687855 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -550.251473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743405 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.003 local terms energy: -146.014628 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -576.779643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.779643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.099463 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.004 local terms energy: -154.309907 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.796 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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -551.618586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.618586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854117 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.033 local terms energy: -151.181320 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -50.485 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -463.123837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.123837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.154693 (E_RNA) where: Base-Base interactions energy: -355.284 where: short stacking energy: -125.945 Base-Backbone interact. energy: 3.629 local terms energy: -112.597623 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 1.031 (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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -595.164326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.164326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.866586 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.624 local terms energy: -165.338408 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -602.669437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.669437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.810141 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.290 local terms energy: -161.411497 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -587.645318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.908957 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.006 local terms energy: -160.460876 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -576.683501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.095370 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.001 local terms energy: -148.027870 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -46.579 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -570.026590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.569633 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.002 local terms energy: -147.154146 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -48.451 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -570.737104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105053 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.003 local terms energy: -150.058681 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -546.553715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.839028 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.010 local terms energy: -142.254189 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -559.506205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.506205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.969550 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.281 local terms energy: -145.956888 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.382 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -539.576345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.576345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.873146 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.002 local terms energy: -137.483694 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -462.663409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.663409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.034763 (E_RNA) where: Base-Base interactions energy: -361.062 where: short stacking energy: -131.270 Base-Backbone interact. energy: 2.207 local terms energy: -107.179934 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -597.882386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101436 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.001 local terms energy: -161.691509 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -598.097536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.097536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268199 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.001 local terms energy: -156.092341 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -590.608247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.608247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990908 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.000 local terms energy: -161.531779 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.161 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: 234 Temperature: 1.050000 Total energy: -578.600609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805723 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.000 local terms energy: -153.721089 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -569.536412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.536412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651359 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.000 local terms energy: -154.276542 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -552.872730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.421737 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.001 local terms energy: -141.722859 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -571.709447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365474 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.633 local terms energy: -149.642199 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -538.041097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.041097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.214753 (E_RNA) where: Base-Base interactions energy: -406.912 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.014 local terms energy: -134.341717 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -451.308500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.308500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.684897 (E_RNA) where: Base-Base interactions energy: -337.556 where: short stacking energy: -118.527 Base-Backbone interact. energy: 0.188 local terms energy: -115.317011 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -543.541685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.756795 (E_RNA) where: Base-Base interactions energy: -405.443 where: short stacking energy: -153.816 Base-Backbone interact. energy: 2.303 local terms energy: -140.640511 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -598.578255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.978961 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.000 local terms energy: -162.604602 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -593.064604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334126 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.001 local terms energy: -161.580020 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.270 (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: 235 Temperature: 1.000000 Total energy: -583.678017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.678017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.285434 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.003 local terms energy: -165.724623 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.607 (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: 235 Temperature: 1.050000 Total energy: -578.406980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.406980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658274 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.015 local terms energy: -155.898778 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -569.395032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.751092 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.001 local terms energy: -154.645136 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -559.487143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.487143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726690 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.242 local terms energy: -149.811498 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -563.580636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816269 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.047 local terms energy: -151.089382 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -479.084479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.084479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.124086 (E_RNA) where: Base-Base interactions energy: -356.537 where: short stacking energy: -127.161 Base-Backbone interact. energy: -1.006 local terms energy: -123.581442 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -542.515942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.515942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.980854 (E_RNA) where: Base-Base interactions energy: -398.789 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.078 local terms energy: -144.299478 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.465 (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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -524.164842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.462855 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.043 local terms energy: -125.680951 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.940 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -603.155785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.498215 (E_RNA) where: Base-Base interactions energy: -431.128 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.413 local terms energy: -172.439372 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -585.561522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.855958 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.013 local terms energy: -162.362823 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -584.084367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361730 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.088 local terms energy: -154.287876 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -572.695674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.695674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119074 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.001 local terms energy: -158.999160 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -562.217368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.585623 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.000 local terms energy: -151.661859 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -567.168854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.168854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.584113 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.004 local terms energy: -149.784852 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -545.620320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.057160 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.003 local terms energy: -142.074654 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -498.843296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.843296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.987266 (E_RNA) where: Base-Base interactions energy: -368.174 where: short stacking energy: -128.531 Base-Backbone interact. energy: -0.237 local terms energy: -132.576405 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -38.405 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -535.878094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335920 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -144.753 Base-Backbone interact. energy: -0.659 local terms energy: -133.348653 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -48.168 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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -487.070898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.070898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.247921 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -132.217 Base-Backbone interact. energy: -0.029 local terms energy: -113.351223 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -600.730245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467150 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.001 local terms energy: -168.365606 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -49.626 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -585.039743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232824 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.004 local terms energy: -154.858392 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -584.362251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.362251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.823537 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.042 local terms energy: -163.322350 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -575.817397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319979 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.013 local terms energy: -149.806788 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -49.353 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -566.451128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.543926 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.001 local terms energy: -139.144635 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -566.683951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.212445 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.776 local terms energy: -147.461938 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -46.639 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: 237 Temperature: 1.200000 Total energy: -544.347099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.347099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.878961 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.037 local terms energy: -140.904439 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -48.527 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -537.394331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.394331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.056560 (E_RNA) where: Base-Base interactions energy: -401.986 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.013 local terms energy: -136.903837 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -489.538246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.538246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.363443 (E_RNA) where: Base-Base interactions energy: -364.243 where: short stacking energy: -135.782 Base-Backbone interact. energy: 1.678 local terms energy: -129.797668 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -501.270902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.270902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.325464 (E_RNA) where: Base-Base interactions energy: -359.521 where: short stacking energy: -138.817 Base-Backbone interact. energy: -0.004 local terms energy: -142.801265 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -42.254 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: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -601.559339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.674988 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.000 local terms energy: -164.547233 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.183 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -584.102750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.419098 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.001 local terms energy: -154.943621 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -580.390461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.537874 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.004 local terms energy: -155.315352 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -578.887104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.887104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207648 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.290 local terms energy: -156.402582 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -578.286689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.286689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365052 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.177 local terms energy: -146.410776 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -557.324651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.324651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.823864 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.237 local terms energy: -146.991050 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -554.187623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999810 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.038 local terms energy: -151.465923 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.923 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -554.300287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.300287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826346 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.001 local terms energy: -146.745326 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -542.304400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.304400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556308 (E_RNA) where: Base-Base interactions energy: -389.184 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.015 local terms energy: -153.356622 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -485.637736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.637736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.841912 (E_RNA) where: Base-Base interactions energy: -362.509 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.037 local terms energy: -125.296225 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -601.949897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.949897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185648 (E_RNA) where: Base-Base interactions energy: -437.478 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.001 local terms energy: -164.706918 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.321 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: 239 Temperature: 0.950000 Total energy: -589.772100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905164 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.001 local terms energy: -164.784509 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -582.555636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.555636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446230 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.041 local terms energy: -153.073743 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -568.291194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.291194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.728320 (E_RNA) where: Base-Base interactions energy: -424.602 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.239 local terms energy: -146.564739 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -570.245059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.245059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319740 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.004 local terms energy: -160.446553 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -564.855959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.855959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.547246 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.016 local terms energy: -158.161478 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.732 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: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -553.501095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.501095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.829891 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.212 local terms energy: -139.894011 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -555.792425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.792425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.162937 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.041 local terms energy: -148.381649 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -532.228728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.228728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188050 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -145.720 Base-Backbone interact. energy: -0.001 local terms energy: -139.716355 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.959 (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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -493.106246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.106246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.200164 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -138.015 Base-Backbone interact. energy: 1.837 local terms energy: -130.283664 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -598.277606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.277606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403301 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.002 local terms energy: -163.210631 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -51.327 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.628651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.628651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878992 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.170 local terms energy: -175.741191 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -581.015661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.015661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.404579 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.007 local terms energy: -160.147917 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -581.301032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.301032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424837 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.588 local terms energy: -158.580469 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -567.353889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.353889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540793 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.004 local terms energy: -148.292762 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -563.938047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.938047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279121 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.283 local terms energy: -142.822005 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -565.052515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.211286 (E_RNA) where: Base-Base interactions energy: -418.700 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.042 local terms energy: -146.469290 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -545.510256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.019734 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.302 local terms energy: -142.942153 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -538.171168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.171168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.756468 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.011 local terms energy: -143.021733 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -471.840930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.840930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.264587 (E_RNA) where: Base-Base interactions energy: -360.247 where: short stacking energy: -139.210 Base-Backbone interact. energy: 5.381 local terms energy: -120.398227 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 3.424 (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: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -594.408355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.766357 (E_RNA) where: Base-Base interactions energy: -435.053 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.001 local terms energy: -159.712481 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -587.207677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.207677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359391 (E_RNA) where: Base-Base interactions energy: -427.025 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.041 local terms energy: -161.222754 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -576.999132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.279837 (E_RNA) where: Base-Base interactions energy: -422.803 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.049 local terms energy: -159.339439 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -577.154810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237256 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.000 local terms energy: -152.375872 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -572.475104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.475104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.883334 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.001 local terms energy: -147.316722 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -563.874832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.874832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112508 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.000 local terms energy: -152.818476 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -562.654856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.654856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.061997 (E_RNA) where: Base-Base interactions energy: -416.941 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.002 local terms energy: -147.118907 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.833 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: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -540.462551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.462551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.029468 (E_RNA) where: Base-Base interactions energy: -407.412 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.284 local terms energy: -136.090710 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -558.523705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.523705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764851 (E_RNA) where: Base-Base interactions energy: -412.410 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.004 local terms energy: -148.356575 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -479.792046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.792046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.142141 (E_RNA) where: Base-Base interactions energy: -360.206 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.442 local terms energy: -120.493734 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.077 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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -600.016311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.016311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.314122 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.003 local terms energy: -167.010066 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -594.227898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807462 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.002 local terms energy: -161.477386 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -582.489138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.567472 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.002 local terms energy: -148.469516 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -50.227 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: 242 Temperature: 1.050000 Total energy: -580.470831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.625601 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.490 local terms energy: -154.197526 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -570.300573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.300573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673580 (E_RNA) where: Base-Base interactions energy: -421.566 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.280 local terms energy: -148.827678 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -568.573197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.573197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872447 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.076 local terms energy: -146.219339 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -549.280891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.280891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.559595 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.046 local terms energy: -135.389494 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -9.082 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -556.468612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.468612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.858757 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.292 local terms energy: -140.828554 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -544.918966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.918966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612122 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.003 local terms energy: -135.907202 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -489.445545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.445545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.557837 (E_RNA) where: Base-Base interactions energy: -362.237 where: short stacking energy: -131.223 Base-Backbone interact. energy: -0.131 local terms energy: -128.189543 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -596.275955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.275955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.755084 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.578 local terms energy: -168.442736 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -584.245369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.663215 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.042 local terms energy: -157.069376 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -574.301305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.205858 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.118 local terms energy: -158.254708 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -578.343981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.343981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460767 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.001 local terms energy: -155.828190 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -565.526831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.526831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210189 (E_RNA) where: Base-Base interactions energy: -419.251 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.280 local terms energy: -146.679219 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -48.173 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: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -558.165362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.165362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.115644 (E_RNA) where: Base-Base interactions energy: -407.605 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.015 local terms energy: -152.119702 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -550.445763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.445763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.789993 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.001 local terms energy: -139.531879 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -554.085904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.085904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.317049 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.166 local terms energy: -149.018085 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -534.060498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641614 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.287 local terms energy: -139.761881 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -49.631 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -489.741866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.741866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.697767 (E_RNA) where: Base-Base interactions energy: -373.959 where: short stacking energy: -136.522 Base-Backbone interact. energy: 0.710 local terms energy: -117.448712 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -37.483 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: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -607.819214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.819214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.297637 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -170.437 Base-Backbone interact. energy: 0.414 local terms energy: -174.863559 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.934 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -576.492379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.492379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.555665 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.013 local terms energy: -152.282425 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -583.936335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.936335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091424 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.281 local terms energy: -154.455076 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.647 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -568.724209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.724209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020911 (E_RNA) where: Base-Base interactions energy: -416.937 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.241 local terms energy: -151.842949 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -51.001 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -573.946555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.946555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073289 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.002 local terms energy: -159.156221 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.311 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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -565.038460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.190623 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.401 local terms energy: -151.319505 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -557.110172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.110172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601011 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -155.879 Base-Backbone interact. energy: -0.000 local terms energy: -152.098971 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -47.659 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -544.568216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.568216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.982539 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.001 local terms energy: -142.528745 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -541.041042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.041042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.698168 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.010 local terms energy: -148.464747 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -48.373 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: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -480.585780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.585780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.198691 (E_RNA) where: Base-Base interactions energy: -359.734 where: short stacking energy: -128.046 Base-Backbone interact. energy: -0.048 local terms energy: -122.416550 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -605.543630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.543630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.704893 (E_RNA) where: Base-Base interactions energy: -435.878 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.005 local terms energy: -169.905680 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -584.231390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550617 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.006 local terms energy: -151.802467 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -573.455834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.660263 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.004 local terms energy: -148.870111 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -582.109980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220183 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.002 local terms energy: -158.772261 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -52.203 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -568.781559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.781559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.367608 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.242 local terms energy: -150.261713 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -51.203 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -564.743043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141828 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.633 local terms energy: -147.914958 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -562.589317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722043 (E_RNA) where: Base-Base interactions energy: -404.477 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.014 local terms energy: -158.277702 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -547.482680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.482680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.911231 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.243 local terms energy: -139.827654 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -49.625 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -527.934506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.794278 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.223 local terms energy: -138.606389 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -475.867584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.867584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.954948 (E_RNA) where: Base-Base interactions energy: -347.417 where: short stacking energy: -129.217 Base-Backbone interact. energy: 1.042 local terms energy: -133.579770 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -597.447002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.882191 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.001 local terms energy: -167.991724 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -586.210274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.210274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253736 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.007 local terms energy: -156.461502 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -580.944494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.944494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.286620 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.169 local terms energy: -159.845357 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -569.263704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476134 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.003 local terms energy: -148.830669 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -569.873437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.873437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030141 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.044 local terms energy: -150.329108 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -561.458358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.458358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032399 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.002 local terms energy: -144.553347 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -545.243561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.243561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.261533 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.001 local terms energy: -131.389374 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -46.148 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: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -577.738835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.738835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.424702 (E_RNA) where: Base-Base interactions energy: -422.181 where: short stacking energy: -164.703 Base-Backbone interact. energy: 0.208 local terms energy: -156.451946 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.455 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -528.157951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.157951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.004865 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -145.068 Base-Backbone interact. energy: 0.128 local terms energy: -131.827748 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -479.071505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.071505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.123367 (E_RNA) where: Base-Base interactions energy: -359.248 where: short stacking energy: -124.613 Base-Backbone interact. energy: -0.179 local terms energy: -124.410102 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -606.063886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.700813 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.006 local terms energy: -166.354680 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -592.856437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.095417 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.278 local terms energy: -160.417024 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -582.383219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.383219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.911263 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.005 local terms energy: -164.643340 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -581.753779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.863801 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.000 local terms energy: -158.551134 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.552 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: -573.304793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.304793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377249 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.000 local terms energy: -157.482221 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -570.442396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.442396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237630 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.000 local terms energy: -158.448439 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.142 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -558.240633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.240633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.780892 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.001 local terms energy: -142.788839 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -551.858571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.858571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.225488 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.002 local terms energy: -142.061036 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -546.828679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.828679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.090411 (E_RNA) where: Base-Base interactions energy: -407.311 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.047 local terms energy: -139.731678 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -480.034958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.034958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.511948 (E_RNA) where: Base-Base interactions energy: -355.072 where: short stacking energy: -135.418 Base-Backbone interact. energy: -0.109 local terms energy: -127.330976 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 2.477 (S_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: 248 Temperature: 0.900000 Total energy: -602.823382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.978856 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.001 local terms energy: -168.842035 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -595.222894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.568952 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.007 local terms energy: -159.609585 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -584.135709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.135709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.614843 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.045 local terms energy: -161.590861 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -580.221755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.793887 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.002 local terms energy: -157.128425 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -569.515441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.515441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798880 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.123 local terms energy: -146.462038 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.883 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: 248 Temperature: 1.150000 Total energy: -580.876126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.372946 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -154.274200 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -562.199162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.199162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764171 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.000 local terms energy: -151.434540 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -546.034451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.034451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.454239 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.413 local terms energy: -138.482956 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -46.959 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -496.666079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.666079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.138837 (E_RNA) where: Base-Base interactions energy: -363.040 where: short stacking energy: -136.282 Base-Backbone interact. energy: -0.170 local terms energy: -134.928478 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -36.974 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -539.873834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.380178 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.292 local terms energy: -125.677002 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -47.003 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: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -600.161891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331158 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.002 local terms energy: -168.638385 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -587.703053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.703053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009208 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.002 local terms energy: -158.182283 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -584.436813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.436813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610626 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.009 local terms energy: -157.531417 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -581.551572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909244 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.000 local terms energy: -158.955310 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -566.078401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.078401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560451 (E_RNA) where: Base-Base interactions energy: -415.879 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.006 local terms energy: -152.125820 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -563.687567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.687567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.156797 (E_RNA) where: Base-Base interactions energy: -410.898 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.001 local terms energy: -153.257760 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -557.000714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.000714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.326533 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.001 local terms energy: -144.414373 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -545.250124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.250124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560199 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.043 local terms energy: -138.808927 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -484.763513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.763513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.088796 (E_RNA) where: Base-Base interactions energy: -359.701 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.318 local terms energy: -126.069526 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -37.124 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -535.795017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013702 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.048 local terms energy: -149.452114 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -596.027379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.027379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055712 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.033 local terms energy: -167.683332 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -51.751 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: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -588.104421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.203816 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -167.055 Base-Backbone interact. energy: 0.404 local terms energy: -154.437922 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -586.686845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.149318 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.157 local terms energy: -161.376223 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -51.547 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -574.087175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.382102 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.160 local terms energy: -152.200336 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -570.493072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.493072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174628 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.158 local terms energy: -163.437486 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -570.179052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.179052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.333363 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.001 local terms energy: -149.597167 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.008 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: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -550.901578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.901578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314957 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.014 local terms energy: -151.505386 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -564.556190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.556190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.011912 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.012 local terms energy: -150.528704 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -536.502821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.502821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.884140 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -140.706 Base-Backbone interact. energy: -0.165 local terms energy: -141.949511 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -463.161309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.161309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.713057 (E_RNA) where: Base-Base interactions energy: -353.002 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.016 local terms energy: -115.821910 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -602.095465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.451627 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.001 local terms energy: -167.128992 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -592.201863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.594317 (E_RNA) where: Base-Base interactions energy: -428.111 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.003 local terms energy: -164.480325 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -583.580127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.580127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.938820 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.011 local terms energy: -156.158591 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -572.410959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.410959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978045 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.003 local terms energy: -141.880441 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -577.556616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.820882 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.000 local terms energy: -156.964344 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -558.132879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.132879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.982809 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.303 local terms energy: -148.025006 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.339 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -568.942477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.942477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344711 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.000 local terms energy: -154.069050 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -48.894 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -555.928762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.066389 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.577 local terms energy: -150.168818 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -551.582781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.582781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.967887 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.005 local terms energy: -149.456299 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.827 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -474.275829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.275829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.387490 (E_RNA) where: Base-Base interactions energy: -364.887 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.133 local terms energy: -111.741554 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -597.892121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.892121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.015920 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.125 local terms energy: -165.879829 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -602.151207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.151207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381754 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.000 local terms energy: -172.543633 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -576.293208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986888 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.006 local terms energy: -156.281585 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -580.256854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.256854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.538398 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -157.879 Base-Backbone interact. energy: 0.180 local terms energy: -154.277934 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.890 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: 252 Temperature: 1.100000 Total energy: -578.942828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.942828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235388 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.001 local terms energy: -149.388938 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -562.623323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.623323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.036005 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.005 local terms energy: -150.545753 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -553.530580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.530580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.252836 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.271 local terms energy: -144.137066 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.722 (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: 252 Temperature: 1.250000 Total energy: -550.380399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.380399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.775632 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.566796 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -484.135095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.135095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.537252 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.174 local terms energy: -121.356888 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -530.288797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.288797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.299095 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.012 local terms energy: -135.110967 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -49.360 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: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -603.916714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.093600 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.002 local terms energy: -164.092877 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -594.605542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.605542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.971539 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.002 local terms energy: -164.978415 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -52.103 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -583.694614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.694614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.915136 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.002 local terms energy: -157.803732 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -576.766760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.766760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043918 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.368 local terms energy: -157.999391 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -577.530236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.719060 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.070 local terms energy: -157.554476 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.864 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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -568.870015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945393 (E_RNA) where: Base-Base interactions energy: -408.003 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.287 local terms energy: -160.655619 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.419 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -567.605913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112822 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.731 local terms energy: -155.736920 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.178 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: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -544.110701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.110701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622646 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.002 local terms energy: -141.461754 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.169 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -493.889801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.668688 (E_RNA) where: Base-Base interactions energy: -363.518 where: short stacking energy: -128.598 Base-Backbone interact. energy: 0.542 local terms energy: -137.394499 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -524.563803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.563803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.121916 (E_RNA) where: Base-Base interactions energy: -392.856 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.002 local terms energy: -132.263542 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -46.447 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: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -603.143559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.143559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.587025 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.239 local terms energy: -170.349829 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -51.653 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: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -594.499939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727324 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.000 local terms energy: -170.583391 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -51.147 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -589.919406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.919406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264211 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.042 local terms energy: -162.163003 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -587.885579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.770998 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.814 local terms energy: -164.255036 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -51.271 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -568.985177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.264889 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.001 local terms energy: -146.898138 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -556.401952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.401952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.918196 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.004 local terms energy: -149.308182 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -48.643 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: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -560.074235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.074235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.573683 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -151.437 Base-Backbone interact. energy: -0.003 local terms energy: -150.317221 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -546.947085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.947085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.256181 (E_RNA) where: Base-Base interactions energy: -397.527 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.011 local terms energy: -149.717362 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -539.322506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.322506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.091767 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.023 local terms energy: -135.044806 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -492.710682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.710682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.295656 (E_RNA) where: Base-Base interactions energy: -369.025 where: short stacking energy: -134.220 Base-Backbone interact. energy: 0.222 local terms energy: -128.886843 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -603.367721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.367721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468781 (E_RNA) where: Base-Base interactions energy: -435.291 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.575 local terms energy: -167.602742 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -52.190 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -602.233568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.434781 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.150 local terms energy: -162.843794 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -585.588527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927452 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.588 local terms energy: -160.647186 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.692502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874783 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.001 local terms energy: -158.758343 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -580.794209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.794209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.314596 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.165 local terms energy: -158.835150 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -565.451525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.451525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.929439 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.012 local terms energy: -150.510309 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -552.844282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074741 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.734 local terms energy: -146.433956 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -554.049192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.266827 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.125 local terms energy: -137.762321 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -539.106914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.106914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.698000 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.004 local terms energy: -129.982236 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -489.491688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.491688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.193171 (E_RNA) where: Base-Base interactions energy: -364.562 where: short stacking energy: -133.956 Base-Backbone interact. energy: -0.301 local terms energy: -129.402906 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -601.278014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.307814 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.001 local terms energy: -170.999327 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.765722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171320 (E_RNA) where: Base-Base interactions energy: -423.828 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.577 local terms energy: -173.767003 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -52.747 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -595.829745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.829745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144784 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.010 local terms energy: -169.823801 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -575.007747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.759119 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -155.909 Base-Backbone interact. energy: 0.108 local terms energy: -155.026005 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.931 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: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -569.401436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.819251 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.173 local terms energy: -148.830364 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -559.441545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743794 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.077 local terms energy: -151.338319 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -574.837233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522678 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.004 local terms energy: -150.946638 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -557.904754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.356214 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.001 local terms energy: -145.206874 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -500.616955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.616955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.370469 (E_RNA) where: Base-Base interactions energy: -364.350 where: short stacking energy: -131.257 Base-Backbone interact. energy: 1.158 local terms energy: -138.929445 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -525.554720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.554720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.661153 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.013 local terms energy: -127.256885 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -50.034 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: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -597.663583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.663583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814565 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.320 local terms energy: -164.668974 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.846 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: 257 Temperature: 0.950000 Total energy: -592.379559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.611491 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.000 local terms energy: -158.287426 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.484 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -583.597806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121607 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.001 local terms energy: -161.612583 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -51.365 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: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -574.221524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819856 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.000 local terms energy: -163.928189 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -573.829450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247530 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.001 local terms energy: -145.283443 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -574.725942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991233 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.001 local terms energy: -159.435826 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.225 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -563.998387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.998387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.508608 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.591 local terms energy: -141.991360 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -557.246278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.246278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.693999 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.005 local terms energy: -137.472063 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -497.327810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.327810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.937709 (E_RNA) where: Base-Base interactions energy: -369.152 where: short stacking energy: -133.997 Base-Backbone interact. energy: 2.537 local terms energy: -134.879380 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -538.488709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.488709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.126640 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.002 local terms energy: -132.377957 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -604.489056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.489056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659698 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -171.450624 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -50.719 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -596.197859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.308809 (E_RNA) where: Base-Base interactions energy: -431.327 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.040 local terms energy: -165.736358 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -577.872085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.366074 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.002 local terms energy: -157.193227 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -577.978216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.978216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.501805 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.576 local terms energy: -159.978622 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.600 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -576.520123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.922443 (E_RNA) where: Base-Base interactions energy: -421.684 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.011 local terms energy: -155.226902 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -575.750386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.750386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328993 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.000 local terms energy: -158.947641 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.988 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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -563.735294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.735294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252568 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.002 local terms energy: -144.597913 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -554.433545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.433545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772443 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.053 local terms energy: -138.580461 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -532.048603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.048603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.525397 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -143.469 Base-Backbone interact. energy: -0.236 local terms energy: -141.987008 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -483.696354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.696354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.680846 (E_RNA) where: Base-Base interactions energy: -362.418 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.137 local terms energy: -124.125085 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -42.700 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: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -602.632001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.632001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.741287 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.000 local terms energy: -168.458050 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -50.298 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: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -590.919561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.016588 (E_RNA) where: Base-Base interactions energy: -434.715 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.334 local terms energy: -155.967879 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -586.909770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979944 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.001 local terms energy: -156.600793 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -579.218556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.431048 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.048 local terms energy: -148.893242 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -576.196299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.196299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505494 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.000 local terms energy: -153.012795 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.286 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -575.430238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.826736 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -161.311 Base-Backbone interact. energy: 1.864 local terms energy: -145.432516 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.285 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -561.281111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.281111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519965 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.133 local terms energy: -148.178563 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -543.742561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.744386 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -150.563 Base-Backbone interact. energy: -0.012 local terms energy: -138.317748 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -49.423 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: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -553.720233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.341248 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.001 local terms energy: -155.378058 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -481.501760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.501760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.572100 (E_RNA) where: Base-Base interactions energy: -357.926 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.927 local terms energy: -123.719778 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.307 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -592.297648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.483347 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.128 local terms energy: -160.834569 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -596.902637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.135649 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.003 local terms energy: -168.749281 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -596.452673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.452673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947308 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.022 local terms energy: -167.166795 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -575.120455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.696072 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.166 local terms energy: -154.931905 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -48.392 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -574.026477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329807 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.004 local terms energy: -145.957959 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -565.389079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.389079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538233 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.219 local terms energy: -150.734412 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -551.608079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.608079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.885239 (E_RNA) where: Base-Base interactions energy: -413.451 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.618 local terms energy: -137.816204 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -47.068 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -551.115576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.396535 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.017 local terms energy: -143.958615 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -48.277 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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -551.303210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.303210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.582161 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.561 local terms energy: -141.196717 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -46.783 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -481.909390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.909390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.104705 (E_RNA) where: Base-Base interactions energy: -357.648 where: short stacking energy: -129.001 Base-Backbone interact. energy: 0.396 local terms energy: -127.425244 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -598.912284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.058263 (E_RNA) where: Base-Base interactions energy: -435.035 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.050 local terms energy: -163.973028 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.973 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -597.851235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.137966 (E_RNA) where: Base-Base interactions energy: -434.537 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.001 local terms energy: -163.599767 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.355 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -588.100637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.378219 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.003 local terms energy: -162.127926 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -579.983541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398377 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.001 local terms energy: -154.929520 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.405 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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -555.304349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.304349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.729561 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.004 local terms energy: -156.029184 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -556.952508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.952508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129615 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.002 local terms energy: -137.295375 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -569.406588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.663987 (E_RNA) where: Base-Base interactions energy: -410.214 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.001 local terms energy: -159.448683 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -556.843062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362490 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.001 local terms energy: -150.263298 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -541.350133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.350133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.143650 (E_RNA) where: Base-Base interactions energy: -402.644 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.075 local terms energy: -139.424390 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -46.550 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -483.825550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.558443 (E_RNA) where: Base-Base interactions energy: -368.153 where: short stacking energy: -130.459 Base-Backbone interact. energy: 0.844 local terms energy: -118.229564 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -596.652875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.652875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160469 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.001 local terms energy: -159.997249 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -52.160 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -602.056024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.056024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.373200 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.019 local terms energy: -168.872320 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.580 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -589.199640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.440375 (E_RNA) where: Base-Base interactions energy: -430.488 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.041 local terms energy: -158.910811 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -580.642658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.642658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.822181 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.000 local terms energy: -158.818797 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -557.616223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.616223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.930231 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.011 local terms energy: -140.744865 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -561.295014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.295014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876971 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.001 local terms energy: -145.843797 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -571.971451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.971451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881423 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.006 local terms energy: -156.874657 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -553.862335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.862335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.967856 (E_RNA) where: Base-Base interactions energy: -417.004 where: short stacking energy: -156.735 Base-Backbone interact. energy: 0.680 local terms energy: -138.644163 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -45.995 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -528.405126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.405126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.561210 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -146.044 Base-Backbone interact. energy: -0.001 local terms energy: -140.439962 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -440.527773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.527773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.377701 (E_RNA) where: Base-Base interactions energy: -317.815 where: short stacking energy: -113.765 Base-Backbone interact. energy: 1.931 local terms energy: -128.025319 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -597.906682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.145126 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.001 local terms energy: -164.582930 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -604.554189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.554189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.946946 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -166.599723 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.410 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: 263 Temperature: 1.000000 Total energy: -588.657905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.657905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129184 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.518 local terms energy: -160.820763 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.838 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -575.717495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.717495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106154 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.003 local terms energy: -168.542727 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -577.178978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.178978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349385 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.875 local terms energy: -149.978738 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -560.636792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.636792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198159 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.004 local terms energy: -156.212821 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -550.620151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.620151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.865019 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.001 local terms energy: -149.174103 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -545.920280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.920280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535429 (E_RNA) where: Base-Base interactions energy: -402.840 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.001 local terms energy: -143.694428 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.698 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -522.340453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.340453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.416765 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.012 local terms energy: -123.944354 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -455.509113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.509113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330463 (E_RNA) where: Base-Base interactions energy: -332.978 where: short stacking energy: -122.942 Base-Backbone interact. energy: -0.391 local terms energy: -127.962409 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -595.470402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.470402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.693146 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.001 local terms energy: -163.386966 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -598.703170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.020885 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.002 local terms energy: -162.216221 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.072 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: 264 Temperature: 1.000000 Total energy: -585.413607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.413607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.146485 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.402 local terms energy: -162.474703 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -580.779767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315507 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.001 local terms energy: -156.380719 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -555.613203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.613203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.777342 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.011 local terms energy: -141.021683 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -572.520832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.015310 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.001 local terms energy: -153.134603 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -548.990991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559031 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.128 local terms energy: -152.142438 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -542.529394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.938469 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.001 local terms energy: -129.664060 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -533.586604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.586604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.862105 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.025 local terms energy: -129.519203 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.470 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -460.792800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.792800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.509446 (E_RNA) where: Base-Base interactions energy: -345.919 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.662 local terms energy: -119.927743 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -600.372062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562862 (E_RNA) where: Base-Base interactions energy: -445.683 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.001 local terms energy: -154.878974 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -49.867 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -592.346902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739575 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.002 local terms energy: -168.618338 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.681 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -586.680166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.777421 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.001 local terms energy: -159.122722 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.945 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -578.564250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.564250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.055484 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.003 local terms energy: -150.658092 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -574.461020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841356 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.005 local terms energy: -144.872084 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.070 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -559.153721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.153721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.533655 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.009 local terms energy: -147.474903 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -50.580 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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -554.214164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.214164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.434598 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.011 local terms energy: -142.619321 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -555.434779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.937084 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.002 local terms energy: -146.608432 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -540.073226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.073226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.550809 (E_RNA) where: Base-Base interactions energy: -398.648 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.163 local terms energy: -142.740100 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -46.819 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -458.915216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.915216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.469466 (E_RNA) where: Base-Base interactions energy: -340.453 where: short stacking energy: -125.588 Base-Backbone interact. energy: -0.278 local terms energy: -121.828136 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -598.095224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.095224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.209405 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.001 local terms energy: -156.968444 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -586.884083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.884083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.051334 (E_RNA) where: Base-Base interactions energy: -437.082 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.242 local terms energy: -149.727941 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -572.046483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.046483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242870 (E_RNA) where: Base-Base interactions energy: -412.543 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.001 local terms energy: -159.698493 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -578.951924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059707 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.004 local terms energy: -152.655558 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -569.631265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850607 (E_RNA) where: Base-Base interactions energy: -420.832 where: short stacking energy: -160.436 Base-Backbone interact. energy: 0.062 local terms energy: -149.080398 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.317 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -563.650490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.650490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.051122 (E_RNA) where: Base-Base interactions energy: -412.532 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.003 local terms energy: -151.515339 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -551.016818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.315894 (E_RNA) where: Base-Base interactions energy: -401.695 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.002 local terms energy: -149.619626 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -551.081683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.081683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327768 (E_RNA) where: Base-Base interactions energy: -426.208 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.045 local terms energy: -126.099647 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -10.770 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -547.666979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.666979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.912786 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.003 local terms energy: -144.444842 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -46.395 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: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -491.790178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.790178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.034214 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.006 local terms energy: -119.613442 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -599.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387481 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.617 local terms energy: -163.778046 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -590.201478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602576 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -164.322 Base-Backbone interact. energy: -0.241 local terms energy: -163.274735 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -584.484025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.484025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.542511 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.001 local terms energy: -163.534571 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -573.500524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378514 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.004 local terms energy: -160.740052 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -48.700 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: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -573.518080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.934610 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.425 local terms energy: -159.641109 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -559.165929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.165929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493378 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.004 local terms energy: -146.557630 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -565.784532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.784532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.513109 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.005 local terms energy: -144.306614 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -46.603 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -550.867465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.867465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259036 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.002 local terms energy: -134.146694 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.639 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -540.880894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.880894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523462 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.012 local terms energy: -133.161790 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -47.920 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -544.136592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.566773 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.018 local terms energy: -144.488702 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -604.178752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.178752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.428434 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.122 local terms energy: -172.339105 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -596.335104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.335104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821455 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.361 local terms energy: -158.572702 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -582.414439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.531862 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.004 local terms energy: -152.687051 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -585.251975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.459274 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.289 local terms energy: -154.601190 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -568.314482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679375 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.578 local terms energy: -145.115213 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.708 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -557.307303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.307303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649444 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.011 local terms energy: -150.885620 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -557.577504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.577504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.145169 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.025 local terms energy: -144.925377 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -549.161171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.161171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.301174 (E_RNA) where: Base-Base interactions energy: -408.980 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.577 local terms energy: -139.743717 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.949 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -543.950319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.386742 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.065 local terms energy: -141.994029 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -532.988280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.622584 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.000 local terms energy: -137.791637 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -593.246936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.350455 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.004 local terms energy: -158.020302 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -594.045496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.045496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.337415 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.039 local terms energy: -167.439174 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -588.987219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.987219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140304 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.290 local terms energy: -156.328741 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.468 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: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -581.448209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716283 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.024 local terms energy: -156.578854 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -557.633064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.633064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.955048 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.004 local terms energy: -144.826992 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -45.054 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -563.455047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762758 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.449 local terms energy: -151.511494 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -51.741 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: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -549.167893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.167893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.512286 (E_RNA) where: Base-Base interactions energy: -403.453 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.002 local terms energy: -146.057728 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -549.771456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.771456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.140937 (E_RNA) where: Base-Base interactions energy: -407.371 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.175 local terms energy: -142.595453 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -540.822772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.822772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.377856 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.003 local terms energy: -138.426954 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -541.284150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.284150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.002255 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.005 local terms energy: -139.637789 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -592.957300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331263 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.038 local terms energy: -162.525832 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -599.481842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.046697 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.157 local terms energy: -168.454751 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -585.912202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123698 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.125 local terms energy: -157.761411 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -581.864883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.864883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504385 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.002 local terms energy: -159.499079 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -52.390 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: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -580.436778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.436778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047725 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.002 local terms energy: -159.802561 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -551.913564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.913564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107419 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.058 local terms energy: -151.648332 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -566.436218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.436218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017773 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.002 local terms energy: -150.430243 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.582 (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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -540.514625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.514625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811367 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.196 local terms energy: -134.626712 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -538.190813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.190813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.841530 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.041 local terms energy: -141.565598 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -547.712556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.712556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.259067 (E_RNA) where: Base-Base interactions energy: -397.733 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.034 local terms energy: -150.492647 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -598.768331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.028671 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.086 local terms energy: -160.733382 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -599.414588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.051956 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.001 local terms energy: -163.558473 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -588.912986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247333 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.000 local terms energy: -158.568264 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -588.277766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.277766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366159 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.002 local terms energy: -151.869245 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -574.883900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.883900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446723 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.002 local terms energy: -152.155076 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -569.807932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.807932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.398441 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.002 local terms energy: -152.591600 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -50.551 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -543.599838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.599838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.059803 (E_RNA) where: Base-Base interactions energy: -407.621 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.005 local terms energy: -137.433761 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -44.321 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -549.206069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.206069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.812280 (E_RNA) where: Base-Base interactions energy: -410.287 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.001 local terms energy: -139.524937 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -47.546 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -547.493812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.910932 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.015 local terms energy: -141.962555 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -46.868 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -553.428595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.428595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.656959 (E_RNA) where: Base-Base interactions energy: -402.672 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.222 local terms energy: -150.762770 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -599.279084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.279084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538883 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.001 local terms energy: -166.646439 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -596.448453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.448453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.275740 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.002 local terms energy: -162.410636 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -50.272 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: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -585.956022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866033 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.001 local terms energy: -162.243484 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -576.428259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.428259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.612708 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.240 local terms energy: -145.453938 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -565.884289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.884289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511744 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.001 local terms energy: -165.512898 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -572.159812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.159812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494898 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.083 local terms energy: -152.146690 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -561.883585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.883585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309834 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.001 local terms energy: -149.024892 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -536.021141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.021141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375037 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.591 local terms energy: -133.910436 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -49.294 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -554.109302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.109302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739751 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.314 local terms energy: -141.455759 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -538.845803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.845803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.152496 (E_RNA) where: Base-Base interactions energy: -393.377 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.001 local terms energy: -145.774766 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -600.853293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.310854 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.000 local terms energy: -167.045585 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -603.046388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.046388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.165273 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.128 local terms energy: -167.438362 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -593.835880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944283 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.000 local terms energy: -156.481537 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -574.364407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.529909 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.000 local terms energy: -154.137000 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -568.074156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.524156 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.001 local terms energy: -153.703941 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.227 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -570.900753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.900753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088731 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.042 local terms energy: -157.677465 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -558.319973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.319973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927803 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.326 local terms energy: -141.634909 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -47.999 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: 273 Temperature: 1.250000 Total energy: -545.274829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.274829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956046 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.592 local terms energy: -133.685344 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -45.611 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: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -531.939242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.939242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.855877 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -142.819 Base-Backbone interact. energy: -0.301 local terms energy: -148.476688 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -539.953528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.953528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.698798 (E_RNA) where: Base-Base interactions energy: -391.764 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.008 local terms energy: -148.926318 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -600.020615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277021 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.001 local terms energy: -164.258431 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -595.655208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256749 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.122 local terms energy: -163.359069 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.441 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: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -583.697380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.043970 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -152.308329 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -583.328811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.989235 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.577 local terms energy: -166.053008 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -52.127 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -563.754616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.754616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.067080 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.001 local terms energy: -142.424032 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -566.829685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262862 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.251 local terms energy: -158.208315 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -566.271495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.271495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.100187 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.006 local terms energy: -142.692481 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.929 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -556.158361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.158361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696799 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.024 local terms energy: -152.807138 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -51.767 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -550.006504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.006504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.815949 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.001 local terms energy: -143.186341 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -517.528003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.528003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.846296 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.709 local terms energy: -132.742478 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -589.856273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.856273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346822 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.042 local terms energy: -155.595059 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -594.093441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.093441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.438863 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.211 local terms energy: -167.836107 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -593.089186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425914 (E_RNA) where: Base-Base interactions energy: -433.684 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.238 local terms energy: -159.503441 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.761 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -579.675196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.675196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019421 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.003 local terms energy: -160.523082 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -563.841767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.902290 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.005 local terms energy: -147.656299 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -48.495 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -562.602825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058074 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.006 local terms energy: -153.132410 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -46.530 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: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -559.019440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.019440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331054 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.003 local terms energy: -152.809193 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -546.462813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.462813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860667 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.003 local terms energy: -128.971390 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -546.629347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.629347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.076803 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.123 local terms energy: -146.334506 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -538.813073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.813073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.689198 (E_RNA) where: Base-Base interactions energy: -404.902 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.009 local terms energy: -134.778126 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -46.442 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -595.496271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.496271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768109 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.123 local terms energy: -157.015096 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -596.763047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146511 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.211 local terms energy: -163.056519 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -52.461 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: 276 Temperature: 1.000000 Total energy: -576.156204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.156204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354730 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -155.904 Base-Backbone interact. energy: 0.534 local terms energy: -155.718062 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -582.306372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.306372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.495901 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.042 local terms energy: -157.607930 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -563.980080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.553958 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.001 local terms energy: -150.759210 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.205 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: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -574.296160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.296160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705240 (E_RNA) where: Base-Base interactions energy: -416.999 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.000 local terms energy: -157.706097 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -552.106607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.106607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778022 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.001 local terms energy: -141.953261 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -48.409 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: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -557.187306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.697221 (E_RNA) where: Base-Base interactions energy: -407.410 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.001 local terms energy: -150.379135 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.510 (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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -530.700674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.637934 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.041 local terms energy: -129.702026 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -539.698998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238153 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.334 local terms energy: -142.913180 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -592.684719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.684719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102536 (E_RNA) where: Base-Base interactions energy: -435.173 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -158.050549 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.418 (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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -590.493456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.493456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.976275 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.002 local terms energy: -164.142212 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.625 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: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -581.498239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.498239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.774715 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.001 local terms energy: -162.129245 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -578.679617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.164614 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.002 local terms energy: -149.174233 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.327 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -573.156407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.156407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.435466 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.001 local terms energy: -152.575953 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.101 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -575.323257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456287 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.000 local terms energy: -153.877587 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -554.621823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.621823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962022 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.008 local terms energy: -147.829326 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -555.216159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.216159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.385797 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.001 local terms energy: -151.327819 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -552.155346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.155346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.381421 (E_RNA) where: Base-Base interactions energy: -412.416 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.001 local terms energy: -141.088154 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -532.921245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.921245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.268900 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.581 local terms energy: -140.757051 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -590.437638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733716 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.003 local terms energy: -168.020986 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -598.999175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293965 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.004 local terms energy: -161.837233 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -581.661038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768863 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.001 local terms energy: -163.637044 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -586.072334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.632182 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.004 local terms energy: -162.700331 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.314 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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -577.315613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.695622 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.045 local terms energy: -148.051654 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -566.347066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820470 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.005 local terms energy: -156.233996 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -568.893515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437107 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.001 local terms energy: -150.110675 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.461 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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -544.235235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.235235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.525870 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.003 local terms energy: -141.825834 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -49.042 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: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -530.799718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.799718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.952556 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.001 local terms energy: -121.270151 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -45.309 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -535.081050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.081050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.647279 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.043 local terms energy: -143.424177 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -588.051392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.051392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.081732 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.002 local terms energy: -155.748130 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -598.896733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175435 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.348 local terms energy: -165.333915 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -596.229111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447555 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.772 local terms energy: -173.981071 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -578.079422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884957 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.001 local terms energy: -146.995046 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.065 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -575.904886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.904886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.301434 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.003 local terms energy: -151.557699 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -48.058 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: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -569.049246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.049246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.537751 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.188 local terms energy: -158.388245 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -570.780648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220705 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.001 local terms energy: -143.767418 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -547.041120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.215724 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.018 local terms energy: -133.793654 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -47.066 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -549.891763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.337145 (E_RNA) where: Base-Base interactions energy: -408.676 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.004 local terms energy: -141.656702 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -541.756425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.756425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.452730 (E_RNA) where: Base-Base interactions energy: -400.200 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.077 local terms energy: -144.045636 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -603.820348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.820348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.089285 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.002 local terms energy: -168.782903 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -590.055405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.055405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416321 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.001 local terms energy: -155.473276 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.734 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: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -584.088220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.452633 (E_RNA) where: Base-Base interactions energy: -422.665 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.002 local terms energy: -161.785897 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -578.207477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.207477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438244 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.002 local terms energy: -153.624609 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -577.964426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.964426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386329 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.001 local terms energy: -162.572194 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -561.080024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490200 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.006 local terms energy: -161.601233 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -561.239039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.239039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.532547 (E_RNA) where: Base-Base interactions energy: -409.415 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.749 local terms energy: -152.002656 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -548.653989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.653989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786821 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.009 local terms energy: -135.395932 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -538.698792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.698792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.046284 (E_RNA) where: Base-Base interactions energy: -382.303 where: short stacking energy: -138.723 Base-Backbone interact. energy: -0.000 local terms energy: -157.435441 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -530.116478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.116478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.492854 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.451 local terms energy: -126.414449 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -600.422854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.138586 (E_RNA) where: Base-Base interactions energy: -437.604 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.000 local terms energy: -163.534596 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -49.317 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: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -590.723525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043631 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.591 local terms energy: -164.184737 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -585.987790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.439832 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.042 local terms energy: -162.718948 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -48.409 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: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -579.657529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984207 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.001 local terms energy: -152.529018 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.767 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -581.534495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.534495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876780 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.002 local terms energy: -152.919510 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.586 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -558.555338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.555338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935910 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.263 local terms energy: -147.164608 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -537.914119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.914119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.556024 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.011 local terms energy: -133.844196 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -541.022764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.022764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.459758 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -146.996 Base-Backbone interact. energy: -0.001 local terms energy: -151.818914 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -535.244852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.771518 (E_RNA) where: Base-Base interactions energy: -388.505 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.042 local terms energy: -147.224828 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -532.975328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.975328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.433075 (E_RNA) where: Base-Base interactions energy: -394.923 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.190 local terms energy: -139.320107 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -597.151563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392728 (E_RNA) where: Base-Base interactions energy: -430.939 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.001 local terms energy: -166.452933 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -594.438574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.438574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.847434 (E_RNA) where: Base-Base interactions energy: -439.616 where: short stacking energy: -175.113 Base-Backbone interact. energy: -0.001 local terms energy: -155.230790 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -591.754620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178650 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.001 local terms energy: -168.549847 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -577.686933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.686933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835909 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.046 local terms energy: -154.404701 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -50.137 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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -568.196680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.196680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546114 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.045 local terms energy: -150.849835 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -557.638288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.638288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.902233 (E_RNA) where: Base-Base interactions energy: -407.869 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.129 local terms energy: -149.903759 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -48.882 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: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -543.754027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.754027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111979 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.003 local terms energy: -137.342845 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -547.428183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.428183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.464605 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.765 local terms energy: -152.390206 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -51.120 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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -549.683377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.061280 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.083 local terms energy: -136.297314 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -9.234 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -47.472 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: 282 Temperature: 1.350000 Total energy: -523.323641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.323641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.295749 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -148.159 Base-Backbone interact. energy: 0.298 local terms energy: -132.686509 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -601.107403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.107403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226636 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.001 local terms energy: -172.517914 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -603.439186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.686877 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.001 local terms energy: -174.936296 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -588.100044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419917 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.005 local terms energy: -156.067526 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -580.375341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742486 (E_RNA) where: Base-Base interactions energy: -416.279 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.017 local terms energy: -164.446600 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -584.743137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.743137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976845 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.631 local terms energy: -156.182377 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -564.955970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.955970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440403 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.006 local terms energy: -152.760128 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -47.890 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: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -558.187291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.187291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.830646 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.123 local terms energy: -151.173101 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -555.319482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.319482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.497053 (E_RNA) where: Base-Base interactions energy: -397.807 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.027 local terms energy: -157.662693 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -50.595 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -543.310605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.070983 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.004 local terms energy: -147.401672 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -47.787 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -531.274948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.274948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.802186 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.006 local terms energy: -124.007502 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -47.589 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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -601.509726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.509726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945664 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.000 local terms energy: -166.629923 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -52.511 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -599.638698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.638698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889851 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.002 local terms energy: -164.757085 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -593.140133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.140133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166259 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.002 local terms energy: -169.101547 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -587.463741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706786 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.005 local terms energy: -164.296580 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -569.408196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948863 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.339 local terms energy: -154.315978 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -567.303466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.303466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.545379 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.001 local terms energy: -146.787847 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -572.379398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.379398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594502 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.001 local terms energy: -144.547947 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -545.479266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.327886 (E_RNA) where: Base-Base interactions energy: -403.068 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.000 local terms energy: -143.986530 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -534.925688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.925688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.619009 (E_RNA) where: Base-Base interactions energy: -390.895 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.015 local terms energy: -144.708506 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -49.154 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -532.754522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.754522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.107340 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.002 local terms energy: -139.930579 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -44.913 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: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -604.426806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.568650 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.001 local terms energy: -159.159472 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -591.868800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.089667 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.175 local terms energy: -165.499838 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -575.541594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.541594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.042487 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.002 local terms energy: -158.454774 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -588.500908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.827484 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.594 local terms energy: -156.603958 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -52.154 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -572.087757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.087757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217617 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.004 local terms energy: -148.503547 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -566.692142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.420471 (E_RNA) where: Base-Base interactions energy: -401.564 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.001 local terms energy: -165.855840 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -48.582 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -561.987001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.987001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.320636 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.003 local terms energy: -147.697789 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -546.098113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.098113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.797052 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -147.434 Base-Backbone interact. energy: 0.352 local terms energy: -149.017309 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -47.618 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -540.539079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.539079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964815 (E_RNA) where: Base-Base interactions energy: -414.117 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.610 local terms energy: -126.237311 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -521.586648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.586648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.259403 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -144.864 Base-Backbone interact. energy: -0.008 local terms energy: -134.129246 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.404 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: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -600.782806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.977360 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.238 local terms energy: -156.488699 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -606.483726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.483726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.548319 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.000 local terms energy: -167.215725 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -590.708014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259276 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.002 local terms energy: -166.203736 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -580.714368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.714368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092877 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.003 local terms energy: -149.151974 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -567.276320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.276320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.794749 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.001 local terms energy: -150.067570 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -571.457386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.457386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.828416 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.042 local terms energy: -148.736242 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.336 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -561.667453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.153764 (E_RNA) where: Base-Base interactions energy: -413.786 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.183 local terms energy: -148.184084 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -546.384343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.384343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.212965 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.111 local terms energy: -135.094649 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -46.828 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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -545.350144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.350144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.438176 (E_RNA) where: Base-Base interactions energy: -407.734 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.222 local terms energy: -137.481740 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -529.422393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.422393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155632 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.158 local terms energy: -132.737964 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -598.667998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.667998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812762 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.243 local terms energy: -167.407474 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -597.264475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.264475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620313 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.277321 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -592.622241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.622241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.830335 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.630 local terms energy: -156.802818 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -580.443694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.599430 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.019 local terms energy: -152.298309 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -51.330 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: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -572.897928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.897928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.668181 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.005 local terms energy: -154.317288 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -571.108705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.108705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.161295 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.001 local terms energy: -152.497118 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -547.682483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.510535 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.017 local terms energy: -151.018514 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -547.078203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.867834 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.001 local terms energy: -139.994271 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -519.876035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.876035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.480144 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.022 local terms energy: -129.234581 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -522.315410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.315410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.111294 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.006 local terms energy: -137.534458 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -46.554 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -602.676457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726184 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.318 local terms energy: -166.588154 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -598.201364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.483120 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.006 local terms energy: -165.881095 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -593.598699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.672890 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.035 local terms energy: -165.259866 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -570.210575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.210575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.341252 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.127 local terms energy: -147.512485 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -578.299163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.299163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397347 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.011 local terms energy: -154.391341 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -571.235297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.551957 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.002 local terms energy: -155.176247 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -548.334881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.334881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804976 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.123 local terms energy: -131.107635 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -48.147 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -562.630087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.630087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051645 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.241 local terms energy: -148.739063 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.743 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: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -541.013113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.013113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.412055 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.002 local terms energy: -132.625640 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -500.575723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.575723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.911353 (E_RNA) where: Base-Base interactions energy: -387.849 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.038 local terms energy: -113.024092 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -600.727894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.727894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106739 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.002 local terms energy: -164.654032 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.021 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: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -593.514767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.514767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852637 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.003 local terms energy: -161.319535 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -582.791743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446013 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.014 local terms energy: -154.294807 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -580.059845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.059845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.168279 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.003 local terms energy: -153.104266 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -569.444688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.444688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779890 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.002 local terms energy: -150.652732 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -560.438168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.438168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.826713 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.002 local terms energy: -150.472330 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.686 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: 289 Temperature: 1.200000 Total energy: -551.060208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.060208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664338 (E_RNA) where: Base-Base interactions energy: -414.831 where: short stacking energy: -158.918 Base-Backbone interact. energy: 0.085 local terms energy: -136.918297 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -545.445426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.445426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.953169 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.001 local terms energy: -140.276271 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.012 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: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -550.278153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923380 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.012 local terms energy: -150.748792 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -524.906472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.906472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.195310 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.006 local terms energy: -127.100296 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -602.283663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.283663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.555087 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.001 local terms energy: -168.124232 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.312822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.312822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.421205 (E_RNA) where: Base-Base interactions energy: -438.491 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.001 local terms energy: -164.929996 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -582.022022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.022022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380693 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.044 local terms energy: -156.403749 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -589.654856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.654856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074717 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.216 local terms energy: -162.782684 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.311 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -568.099556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.408414 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.003 local terms energy: -150.627062 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -572.035634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791580 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.000 local terms energy: -159.639524 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -564.418513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.771027 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.001 local terms energy: -146.447125 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -541.732215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.732215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.769728 (E_RNA) where: Base-Base interactions energy: -410.907 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.004 local terms energy: -131.858700 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -528.937615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.225401 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.419 local terms energy: -131.219817 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -548.941554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.861446 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.240 local terms energy: -142.219954 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -602.869287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.420543 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.002 local terms energy: -168.837401 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -582.088911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433302 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.001 local terms energy: -147.657618 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.334 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -589.381777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.381777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.712502 (E_RNA) where: Base-Base interactions energy: -430.825 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.081 local terms energy: -158.806717 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.711 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -581.896537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460979 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.011 local terms energy: -166.124472 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.451 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -568.486192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.486192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916700 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -158.940 Base-Backbone interact. energy: 0.702 local terms energy: -150.896494 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -48.721 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.855415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.855415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988999 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.002 local terms energy: -155.064488 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -560.862723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.862723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637846 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.004 local terms energy: -148.682023 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -544.281954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.281954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.843546 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.007 local terms energy: -150.529807 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.567 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: 291 Temperature: 1.300000 Total energy: -535.101710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.683960 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.036 local terms energy: -143.044915 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.659 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -533.844798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.844798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.977964 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.001 local terms energy: -145.451003 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -597.559030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.559030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814050 (E_RNA) where: Base-Base interactions energy: -436.399 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.006 local terms energy: -161.409726 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.048 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -589.897017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.897017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076287 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.001 local terms energy: -158.953220 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -587.082295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.082295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478794 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.001 local terms energy: -158.891041 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -577.069417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.069417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.528761 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.002 local terms energy: -151.952413 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -570.593059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.253384 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.004 local terms energy: -153.853141 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -47.505 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: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -563.916489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.916489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206261 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.018 local terms energy: -151.141507 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -553.553441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.553441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.056255 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.414 local terms energy: -141.319459 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -542.160072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.160072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.710677 (E_RNA) where: Base-Base interactions energy: -402.768 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.049 local terms energy: -139.893156 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -533.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.287804 (E_RNA) where: Base-Base interactions energy: -402.017 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.002 local terms energy: -132.268809 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -529.366936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.366936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.110081 (E_RNA) where: Base-Base interactions energy: -395.383 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.045 local terms energy: -134.682573 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -586.953085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413907 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.002 local terms energy: -160.909213 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.050 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: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -592.456320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.456320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713607 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.165 local terms energy: -163.297626 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.744 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: 293 Temperature: 1.000000 Total energy: -575.890892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.890892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405393 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.048 local terms energy: -156.645434 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -590.044975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.044975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308416 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.001 local terms energy: -163.280837 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.902 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: 293 Temperature: 1.100000 Total energy: -565.933360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617286 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.029 local terms energy: -152.157562 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -572.072784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.072784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872442 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.000 local terms energy: -156.020878 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.800 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -554.404555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.404555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.856237 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.013 local terms energy: -141.816953 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -537.945885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.945885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503335 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.250 local terms energy: -141.560922 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -535.474396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.474396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.232334 (E_RNA) where: Base-Base interactions energy: -403.299 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.004 local terms energy: -132.929771 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -47.949 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -526.036407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.036407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.562772 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.268 local terms energy: -135.689120 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -597.773510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.773510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.507700 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.012 local terms energy: -163.478057 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -597.078984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181776 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.291 local terms energy: -169.070060 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -596.875582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185492 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.044 local terms energy: -167.169782 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -570.306259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312703 (E_RNA) where: Base-Base interactions energy: -415.333 where: short stacking energy: -152.289 Base-Backbone interact. energy: -1.205 local terms energy: -156.572045 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -570.060315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355182 (E_RNA) where: Base-Base interactions energy: -408.520 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.000 local terms energy: -161.834629 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -49.543 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: 294 Temperature: 1.150000 Total energy: -559.277321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.945244 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.152 local terms energy: -147.407737 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -50.575 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -555.576934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.576934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.954127 (E_RNA) where: Base-Base interactions energy: -406.436 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.062 local terms energy: -149.456631 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -47.675 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -538.872445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.872445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.274676 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.006 local terms energy: -146.174584 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -532.815680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.815680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.203355 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.006 local terms energy: -122.814214 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -533.279738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.279738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.006265 (E_RNA) where: Base-Base interactions energy: -395.714 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.618 local terms energy: -137.674424 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -46.139 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: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -588.652087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.652087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269942 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.013 local terms energy: -156.268672 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -599.654596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.654596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.943318 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.289 local terms energy: -161.517386 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -588.128414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538781 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.001 local terms energy: -160.321560 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -580.294662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.294662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.471881 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.008 local terms energy: -159.255400 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -577.730411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.230673 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.001 local terms energy: -153.764606 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.074 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: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -566.874909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.874909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172546 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.008 local terms energy: -157.183118 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -49.184 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: 295 Temperature: 1.200000 Total energy: -559.458966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.944381 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.005 local terms energy: -148.733602 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -537.971480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.971480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.248724 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.427 local terms energy: -136.967722 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -537.066370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.066370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468444 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.106 local terms energy: -134.770012 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -530.372305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.372305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.833307 (E_RNA) where: Base-Base interactions energy: -392.056 where: short stacking energy: -147.514 Base-Backbone interact. energy: -0.057 local terms energy: -138.720097 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -48.626 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: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -600.609979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857897 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.001 local terms energy: -166.735747 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -589.546471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.546471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923015 (E_RNA) where: Base-Base interactions energy: -429.193 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.002 local terms energy: -160.728215 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -588.948339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.948339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561371 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.003 local terms energy: -158.257878 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.262 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: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -575.251632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.618960 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.331 local terms energy: -157.655635 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -570.384416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.384416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.916894 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.001 local terms energy: -146.778570 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -568.348320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.348320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.609891 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.001 local terms energy: -152.487480 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -557.089415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.787642 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.216 local terms energy: -151.690538 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -47.998 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -548.844972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.844972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447970 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.011 local terms energy: -134.484922 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -47.495 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: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -545.282670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.642772 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.001 local terms energy: -141.814174 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -541.092887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.092887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706201 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.420 local terms energy: -148.204485 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -603.840793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.840793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915069 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.001 local terms energy: -165.433967 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -587.676109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862989 (E_RNA) where: Base-Base interactions energy: -429.755 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.001 local terms energy: -158.107850 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -595.025030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.481099 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.001 local terms energy: -169.157482 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.819 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -573.134102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.359879 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.008 local terms energy: -155.752850 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -579.687924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.687924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.026000 (E_RNA) where: Base-Base interactions energy: -413.454 where: short stacking energy: -158.395 Base-Backbone interact. energy: 0.049 local terms energy: -166.620805 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.361 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -579.428960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.428960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675444 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.010 local terms energy: -157.901402 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -555.408636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748952 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.005 local terms energy: -138.107384 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -549.203243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.203243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409905 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.158 local terms energy: -143.749004 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -520.210888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.210888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.149242 (E_RNA) where: Base-Base interactions energy: -389.997 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.334 local terms energy: -130.817293 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -534.033816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.033816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.567466 (E_RNA) where: Base-Base interactions energy: -395.081 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.023 local terms energy: -139.463822 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -606.097386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.097386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.238356 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.000 local terms energy: -168.022523 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -588.367934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.626309 (E_RNA) where: Base-Base interactions energy: -423.398 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.000 local terms energy: -165.228049 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.919 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -583.253367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477322 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.002 local terms energy: -157.319117 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.223 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: 298 Temperature: 1.050000 Total energy: -585.173275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.282021 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.272 local terms energy: -159.585400 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -582.263491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907901 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.209 local terms energy: -162.481549 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.711 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -572.187325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.187325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.396354 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.004 local terms energy: -157.916413 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -49.309 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -553.018530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.018530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475089 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.050 local terms energy: -144.358896 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -46.384 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -538.895277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.895277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.331601 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.001 local terms energy: -148.892206 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -44.008 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -540.463137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.058776 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.002 local terms energy: -133.803315 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -533.593316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.593316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.040937 (E_RNA) where: Base-Base interactions energy: -390.432 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.010 local terms energy: -143.599123 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -49.316 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -597.874590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.874590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609390 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.001 local terms energy: -160.591644 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -593.094367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409708 (E_RNA) where: Base-Base interactions energy: -437.388 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.010 local terms energy: -156.739784 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -582.940145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390185 (E_RNA) where: Base-Base interactions energy: -424.141 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.290 local terms energy: -158.959612 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -590.725498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.725498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204712 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.001 local terms energy: -166.160199 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -579.469556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.469556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780635 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.007 local terms energy: -146.623559 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -49.127 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -567.527000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.527000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.153964 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.003 local terms energy: -152.593642 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -555.802208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.802208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.327149 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.794 local terms energy: -145.306671 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -537.026722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.026722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.810112 (E_RNA) where: Base-Base interactions energy: -405.128 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.702 local terms energy: -131.980714 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -542.718802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.718802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.027664 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.001 local terms energy: -139.961302 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -527.309014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.309014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421043 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.097 local terms energy: -145.418964 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -602.875276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.875276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254722 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.001 local terms energy: -170.559428 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -50.496 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -578.889924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.889924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967969 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.171 local terms energy: -150.921906 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -583.459900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.459900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.692941 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.001 local terms energy: -156.647400 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.572 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: 300 Temperature: 1.050000 Total energy: -582.623448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.623448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.686487 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.001 local terms energy: -157.294320 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -574.124792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.124792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.775750 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.280 local terms energy: -151.594807 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -569.134358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.537351 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.005 local terms energy: -151.968623 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -545.375672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.375672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.689748 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.213 local terms energy: -136.198972 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -548.164393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.164393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.764780 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.035 local terms energy: -146.503542 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -542.118937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.585495 (E_RNA) where: Base-Base interactions energy: -402.525 where: short stacking energy: -152.065 Base-Backbone interact. energy: 0.476 local terms energy: -140.536939 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -47.201 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -554.187106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711229 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.001 local terms energy: -161.803943 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -602.897255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.364738 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.001 local terms energy: -166.831834 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -591.961891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.353288 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.002 local terms energy: -155.982483 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -585.378422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.589851 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.246 local terms energy: -153.880682 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -584.373584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631826 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.580 local terms energy: -158.164993 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -575.736709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.736709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291981 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.000 local terms energy: -148.561075 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -52.090 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -554.939524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.939524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.455859 (E_RNA) where: Base-Base interactions energy: -409.854 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.011 local terms energy: -145.591190 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -46.270 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -560.445310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730713 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.051 local terms energy: -153.914583 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -554.378271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.378271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.665746 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.015 local terms energy: -145.509700 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -541.256908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.256908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.951810 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -145.849 Base-Backbone interact. energy: -0.001 local terms energy: -142.827046 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -543.397226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.397226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.126438 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.002 local terms energy: -138.562951 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -48.032 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -601.386813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.386813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.722106 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.000 local terms energy: -168.388826 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -592.602457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776267 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.060 local terms energy: -163.539200 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -584.757717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.757717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041922 (E_RNA) where: Base-Base interactions energy: -434.498 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.002 local terms energy: -150.542323 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -576.782398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.395050 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.011 local terms energy: -158.287283 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.632 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -572.210872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658945 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.123 local terms energy: -160.118577 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -49.827 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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -555.628855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.628855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.041444 (E_RNA) where: Base-Base interactions energy: -411.818 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.003 local terms energy: -144.268804 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.413 (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: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -550.032192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.032192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.306890 (E_RNA) where: Base-Base interactions energy: -406.912 where: short stacking energy: -151.090 Base-Backbone interact. energy: -0.001 local terms energy: -143.393165 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -49.871 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: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -550.252132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.252132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.275943 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.005 local terms energy: -146.118619 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -541.616403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.616403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730558 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.007 local terms energy: -148.966257 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -520.134406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.134406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.331109 (E_RNA) where: Base-Base interactions energy: -380.376 where: short stacking energy: -140.954 Base-Backbone interact. energy: -0.020 local terms energy: -139.935177 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -601.186479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.186479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.355328 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.498 local terms energy: -164.952009 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.838 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.140519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.140519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.259305 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.125 local terms energy: -154.920243 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -52.253 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -586.866152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.866152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.077792 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.011 local terms energy: -157.186217 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -50.702 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: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -582.064590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552067 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.003 local terms energy: -154.437697 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.573 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: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -563.698429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.698429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000073 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -151.854 Base-Backbone interact. energy: 0.072 local terms energy: -150.506257 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -559.599225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.599225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.085087 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.173 local terms energy: -149.403789 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -48.206 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -553.925417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316383 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.292 local terms energy: -154.144813 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -543.179042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.179042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.491783 (E_RNA) where: Base-Base interactions energy: -406.487 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.113 local terms energy: -136.891334 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.527 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -529.424786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.424786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.269473 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.045 local terms energy: -141.160327 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -533.157623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.157623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.637224 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.002 local terms energy: -131.760208 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -603.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.701617 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.000 local terms energy: -161.884499 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -594.426899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140907 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.003 local terms energy: -160.116358 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -588.545542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789310 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.238 local terms energy: -169.563985 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -578.842569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.842569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.723802 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.000 local terms energy: -156.744045 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -571.519578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.519578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980622 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.035 local terms energy: -155.252897 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -560.571893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.211635 (E_RNA) where: Base-Base interactions energy: -412.523 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.003 local terms energy: -148.685556 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -45.483 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -529.785215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.785215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.277746 (E_RNA) where: Base-Base interactions energy: -395.264 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.009 local terms energy: -140.004790 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -545.091623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.091623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.476668 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.012 local terms energy: -138.966301 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -531.800922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.800922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.500577 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.002 local terms energy: -128.848361 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -540.545951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.826276 (E_RNA) where: Base-Base interactions energy: -399.553 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.010 local terms energy: -141.262533 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -606.617875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.867731 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.244 local terms energy: -162.364926 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -588.620470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193125 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.282 local terms energy: -164.389055 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -583.478302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092542 (E_RNA) where: Base-Base interactions energy: -426.925 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.211 local terms energy: -156.956546 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.147 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -580.341155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.341155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.632481 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.002 local terms energy: -162.258461 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.291 (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: 305 Temperature: 1.100000 Total energy: -565.589664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.589664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800533 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -158.555 Base-Backbone interact. energy: 2.130 local terms energy: -147.796686 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -566.491695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.491695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.220681 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.636 local terms energy: -160.311613 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -556.796660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.796660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044583 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.009 local terms energy: -135.394733 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -556.287281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.287281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.536704 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.042 local terms energy: -145.751800 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -529.205313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813165 (E_RNA) where: Base-Base interactions energy: -392.708 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.001 local terms energy: -137.103694 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -45.775 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: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -530.111549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.111549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.947166 (E_RNA) where: Base-Base interactions energy: -389.018 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.004 local terms energy: -141.925722 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -601.154202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.154202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.197793 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.291 local terms energy: -168.718031 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.345 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: 306 Temperature: 0.950000 Total energy: -588.719541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971111 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.579 local terms energy: -158.470743 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -582.387911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833700 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.001 local terms energy: -155.287316 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.999 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -578.080127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916185 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.134 local terms energy: -159.300173 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -572.111368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431768 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.121 local terms energy: -148.614440 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -555.555152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.848366 (E_RNA) where: Base-Base interactions energy: -402.945 where: short stacking energy: -150.292 Base-Backbone interact. energy: 0.056 local terms energy: -152.959219 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -549.451566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.451566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032176 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.005 local terms energy: -139.036834 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -45.063 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -538.371182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.371182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.126107 (E_RNA) where: Base-Base interactions energy: -411.139 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.578 local terms energy: -127.409597 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -545.585468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.585468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.506196 (E_RNA) where: Base-Base interactions energy: -403.179 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.212 local terms energy: -143.114396 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -529.139946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.139946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.436739 (E_RNA) where: Base-Base interactions energy: -402.522 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.001 local terms energy: -126.913428 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -598.112899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586912 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.001 local terms energy: -168.948005 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -47.022 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: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -591.902480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209424 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.003 local terms energy: -157.438108 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.624 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -586.708203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.708203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.155311 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.001 local terms energy: -161.930704 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -582.307207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610896 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.001 local terms energy: -160.361276 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -48.773 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -567.228372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.228372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.792060 (E_RNA) where: Base-Base interactions energy: -413.134 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.001 local terms energy: -154.657028 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -51.334 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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -571.903675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.099369 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.000 local terms energy: -154.618598 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.948 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -555.664684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.664684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.810281 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.405 local terms energy: -148.603223 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -550.943155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.943155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.213459 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.002 local terms energy: -127.785661 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.558 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -521.388062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.388062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.822700 (E_RNA) where: Base-Base interactions energy: -381.921 where: short stacking energy: -134.007 Base-Backbone interact. energy: -0.001 local terms energy: -142.605645 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -532.498663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.498663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.068756 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.005 local terms energy: -138.533977 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -49.137 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: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -604.102034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.102034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.522755 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.000 local terms energy: -169.863744 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -49.842 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -600.327382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.510336 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.001 local terms energy: -167.211797 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -49.716 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -582.994857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.994857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494107 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.001 local terms energy: -165.059687 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -571.207998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.389299 (E_RNA) where: Base-Base interactions energy: -410.635 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.068 local terms energy: -160.686492 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -583.141019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.141019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678134 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.001 local terms energy: -156.137813 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.298 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: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -565.886780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147439 (E_RNA) where: Base-Base interactions energy: -411.232 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.001 local terms energy: -154.914986 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -559.436679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.728841 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.416 local terms energy: -151.715881 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -547.206050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.206050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.065196 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -157.108 Base-Backbone interact. energy: 0.306 local terms energy: -143.530519 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -47.293 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: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -523.245757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.245757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.988746 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.004 local terms energy: -129.659921 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -537.487480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.487480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.006971 (E_RNA) where: Base-Base interactions energy: -409.131 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.001 local terms energy: -128.875174 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -49.285 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -603.044104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327258 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.292 local terms energy: -168.609094 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -48.724 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -587.401319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706409 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.006 local terms energy: -160.015178 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -584.818708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061167 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.165 local terms energy: -152.838343 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -575.797023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.797023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282657 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.001 local terms energy: -159.886752 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -558.821195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.821195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265354 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.023 local terms energy: -144.329255 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -570.182500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.182500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.455244 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.005 local terms energy: -148.528046 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -557.376678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.376678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.678599 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.004 local terms energy: -147.828458 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -45.197 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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -534.565123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.565123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.868877 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.002 local terms energy: -122.497348 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -534.617520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.617520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.270897 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.580 local terms energy: -138.158679 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -541.828173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.828173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.142404 (E_RNA) where: Base-Base interactions energy: -401.714 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.156 local terms energy: -142.668649 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -597.328868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.328868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711975 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.004 local terms energy: -167.794809 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -593.235344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471220 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.077 local terms energy: -160.098255 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.872 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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -578.493623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.493623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.807648 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.003 local terms energy: -147.572296 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -569.014803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.014803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.190595 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.003 local terms energy: -155.416920 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.028 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -567.880721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.880721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981935 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.006 local terms energy: -159.020910 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -572.772965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552813 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.198 local terms energy: -151.459431 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -48.615 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -540.741425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.741425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.055760 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.002 local terms energy: -134.556163 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -556.308537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.308537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.548653 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.001 local terms energy: -155.111711 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -543.724810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.724810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301098 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.043 local terms energy: -150.559046 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -539.650892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.650892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930191 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.096 local terms energy: -148.785428 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -598.597148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044434 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.000 local terms energy: -169.309942 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -585.313386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.673587 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.239 local terms energy: -154.002108 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -590.231269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.381944 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.042 local terms energy: -157.190629 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -52.146 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -565.064918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.064918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.694415 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.005 local terms energy: -155.173626 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -571.812238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934821 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.817 local terms energy: -146.103651 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -555.000925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436839 (E_RNA) where: Base-Base interactions energy: -418.382 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.042 local terms energy: -138.948003 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -564.426829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653522 (E_RNA) where: Base-Base interactions energy: -419.060 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.005 local terms energy: -145.588921 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -548.235492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.235492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.077962 (E_RNA) where: Base-Base interactions energy: -403.653 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.002 local terms energy: -145.816602 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -546.935402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.935402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.463191 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.242 local terms energy: -147.004393 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -535.882382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.882382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.402534 (E_RNA) where: Base-Base interactions energy: -394.237 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.001 local terms energy: -142.164412 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -601.470450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.470450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.624686 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.041 local terms energy: -171.953026 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -52.131 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -603.749830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.749830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.884646 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.005 local terms energy: -168.833293 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -592.589943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.113845 (E_RNA) where: Base-Base interactions energy: -433.313 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.156 local terms energy: -159.645251 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.478 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: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -578.681819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.681819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.380734 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.631 local terms energy: -157.664396 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -569.321308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472074 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.004 local terms energy: -159.815791 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.844 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -567.959618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.959618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.272706 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.001 local terms energy: -145.026965 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -46.765 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -557.841766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.841766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.960439 (E_RNA) where: Base-Base interactions energy: -408.189 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.307 local terms energy: -150.464640 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.247 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -552.228116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.850763 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.002 local terms energy: -143.755150 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -543.466971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.466971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803078 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.016 local terms energy: -138.189107 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -539.252531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.252531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.969558 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.000 local terms energy: -142.193628 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -592.569504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.569504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952614 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.001 local terms energy: -153.379829 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -590.927602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.927602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038338 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.000 local terms energy: -163.588498 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -584.932213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122644 (E_RNA) where: Base-Base interactions energy: -431.834 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.044 local terms energy: -153.245076 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -580.524486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.524486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.711633 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.004 local terms energy: -154.339715 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -587.037804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.037804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337592 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.576 local terms energy: -161.359759 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -48.979 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -566.605025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.605025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.142244 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.000 local terms energy: -162.056011 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -560.239176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.239176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677863 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.042 local terms energy: -144.372951 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -48.220 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -553.935616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324089 (E_RNA) where: Base-Base interactions energy: -407.123 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.239 local terms energy: -146.962702 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -544.127997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.127997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.414054 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.002 local terms energy: -136.452346 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.843 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -524.241941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.241941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.063024 (E_RNA) where: Base-Base interactions energy: -402.951 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.006 local terms energy: -123.386621 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -592.200971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.200971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304294 (E_RNA) where: Base-Base interactions energy: -440.732 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.001 local terms energy: -151.570713 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -589.940801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402100 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.006 local terms energy: -163.924805 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.846 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -588.138678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.354759 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.041 local terms energy: -160.493821 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -581.802699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.802699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128890 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.125 local terms energy: -150.423782 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -48.934 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.672956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983553 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.241 local terms energy: -156.512743 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -571.283955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.283955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.756476 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.008 local terms energy: -138.705373 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -557.238451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.802117 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.242 local terms energy: -141.427116 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -543.833990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.833990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.277252 (E_RNA) where: Base-Base interactions energy: -409.911 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.054 local terms energy: -134.311941 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.519 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: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -530.247904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.247904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.592234 (E_RNA) where: Base-Base interactions energy: -401.566 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.000 local terms energy: -130.026276 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -47.054 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -541.073306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.073306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686871 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.015 local terms energy: -140.778200 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.898 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -595.163648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249504 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.083 local terms energy: -157.829020 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -590.401601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.401601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528793 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.638 local terms energy: -156.536288 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -49.081 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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -596.884921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259855 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.005 local terms energy: -164.161019 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.596 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -577.005514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.005514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543594 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.279 local terms energy: -162.962157 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.111 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -574.917219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534680 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.004 local terms energy: -150.241589 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.763 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: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -564.846084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.846084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377019 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.004 local terms energy: -142.567829 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -567.951556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.951556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.382922 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.418 local terms energy: -151.459602 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.644 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -562.301500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.301500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693656 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.002 local terms energy: -151.161611 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -49.706 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -532.794038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.794038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.331780 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.045 local terms energy: -149.332755 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -536.493637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.493637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.345618 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.001 local terms energy: -129.070441 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -604.184154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.184154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.402737 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.000 local terms energy: -170.099280 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -50.560 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: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -593.296120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520267 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.171 local terms energy: -168.088557 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -582.780426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.780426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166413 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.004 local terms energy: -158.838145 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -574.761672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.761672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471596 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.001 local terms energy: -156.184707 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -573.866220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.866220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.400695 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.002 local terms energy: -156.150447 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -563.066674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.066674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.244823 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.174 local terms energy: -147.072135 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -563.146887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264338 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.212 local terms energy: -148.170961 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -559.016963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.148902 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.291 local terms energy: -149.619032 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -50.285 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: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -547.457286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.457286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110748 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.003 local terms energy: -150.919559 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.653 (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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -546.701425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.701425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.074654 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -152.867 Base-Backbone interact. energy: 1.348 local terms energy: -145.582529 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.368 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -603.435788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.666913 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.001 local terms energy: -164.594756 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -49.142 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: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -592.739642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.898070 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.000 local terms energy: -164.898959 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.736 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -588.266948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.787853 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.001 local terms energy: -160.115883 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -583.433602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.433602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.549608 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.000 local terms energy: -156.846454 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -566.065798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.428902 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.007 local terms energy: -148.986015 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -559.462767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.462767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961880 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.228 local terms energy: -150.117850 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -566.344651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.601944 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.008 local terms energy: -146.189858 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -532.252598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.252598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.132704 (E_RNA) where: Base-Base interactions energy: -407.309 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.589 local terms energy: -126.442435 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -548.505701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.505701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.118875 (E_RNA) where: Base-Base interactions energy: -396.764 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.001 local terms energy: -152.353923 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.803 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -529.805154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.805154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358680 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.125 local terms energy: -134.500309 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -46.731 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: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -605.356056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.356056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.491272 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.001 local terms energy: -165.521770 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.883 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -596.949294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230779 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.360 local terms energy: -160.974874 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -587.075675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.281384 (E_RNA) where: Base-Base interactions energy: -429.939 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.002 local terms energy: -157.597109 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.206 (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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -577.290556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.290556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.815529 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.002 local terms energy: -155.221770 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -565.183459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.177570 (E_RNA) where: Base-Base interactions energy: -403.354 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.007 local terms energy: -162.816659 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -569.613642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.613642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.042596 (E_RNA) where: Base-Base interactions energy: -412.104 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.002 local terms energy: -158.668761 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -550.512222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.512222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.048204 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.050 local terms energy: -145.821385 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -49.795 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -548.008249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.008249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161030 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.005 local terms energy: -130.974504 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -548.034962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.034962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806767 (E_RNA) where: Base-Base interactions energy: -399.666 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.535 local terms energy: -148.605980 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -534.756764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.756764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.365258 (E_RNA) where: Base-Base interactions energy: -385.235 where: short stacking energy: -141.638 Base-Backbone interact. energy: -0.006 local terms energy: -150.124459 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -598.514111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.777399 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.042 local terms energy: -165.375867 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -594.436720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.882372 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.041 local terms energy: -158.402218 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -581.490600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.490600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840969 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.002 local terms energy: -160.379398 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -569.518560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.518560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929282 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.043 local terms energy: -148.984630 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -567.957497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.676953 (E_RNA) where: Base-Base interactions energy: -417.740 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.126 local terms energy: -151.955862 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -563.570185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.843549 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.001 local terms energy: -152.866895 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.902 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -553.325550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.325550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627167 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -156.443 Base-Backbone interact. energy: 1.812 local terms energy: -140.144713 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -549.750464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.750464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.591723 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.013 local terms energy: -150.887924 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.961 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -550.488510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.488510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.405327 (E_RNA) where: Base-Base interactions energy: -397.426 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.001 local terms energy: -154.546496 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -533.980183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.980183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.748344 (E_RNA) where: Base-Base interactions energy: -389.835 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.005 local terms energy: -144.908336 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -601.023758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.023758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.267665 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.001 local terms energy: -168.219933 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -601.780163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.780163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.328680 (E_RNA) where: Base-Base interactions energy: -438.380 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.004 local terms energy: -163.944516 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -572.824833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.824833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166001 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.213 local terms energy: -149.371081 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.090 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: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -584.848746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.848746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151357 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.001 local terms energy: -152.669247 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -577.971931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.237567 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.002 local terms energy: -158.118200 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -571.801776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.801776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171707 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.170 local terms energy: -151.007527 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -561.224441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.224441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334559 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.003 local terms energy: -149.035433 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -551.407291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.407291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.693754 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -156.296 Base-Backbone interact. energy: 1.180 local terms energy: -149.699424 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -550.489104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.489104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.159971 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.001 local terms energy: -142.480576 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.180 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: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -540.291836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.291836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.904054 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.007 local terms energy: -129.804730 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -49.789 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -604.762255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.762255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.998176 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.017 local terms energy: -163.652743 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -582.859044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.859044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025042 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.006 local terms energy: -158.247617 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -575.649418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222611 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.031 local terms energy: -152.945582 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -583.835513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.835513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.053549 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.005 local terms energy: -164.085569 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -558.123500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.123500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531995 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.003 local terms energy: -143.009802 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -559.385341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.385341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019570 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.007 local terms energy: -150.460139 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -551.165962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.165962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064708 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.002 local terms energy: -140.842422 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -47.601 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: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -558.907949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.907949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.238878 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.011 local terms energy: -148.377428 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.246 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -531.834614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.834614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.605910 (E_RNA) where: Base-Base interactions energy: -404.463 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.005 local terms energy: -131.298125 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -533.281640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.281640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.062917 (E_RNA) where: Base-Base interactions energy: -396.740 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.001 local terms energy: -137.322053 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -597.982247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.133649 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.002 local terms energy: -153.661623 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -49.769 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: 322 Temperature: 0.950000 Total energy: -596.479397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.479397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753394 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.211 local terms energy: -161.370958 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -598.870008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.870008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.105132 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.001 local terms energy: -170.619357 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -578.580565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875084 (E_RNA) where: Base-Base interactions energy: -423.574 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.013 local terms energy: -155.288327 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.779251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.779251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.474728 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.239 local terms energy: -156.450180 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.808 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: 322 Temperature: 1.150000 Total energy: -555.560065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965980 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.067 local terms energy: -155.082938 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -564.343472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791034 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.373 local terms energy: -147.010024 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -554.644777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.644777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.445840 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.006 local terms energy: -144.948895 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -47.417 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: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -542.931972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.931972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.386657 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.280 local terms energy: -135.300531 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -520.887662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.887662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.764384 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.010 local terms energy: -123.029318 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -600.255055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.255055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284842 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.001 local terms energy: -166.091820 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -594.305574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.626478 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.289 local terms energy: -162.218759 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.321 (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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -594.071476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183910 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.157 local terms energy: -167.690001 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -50.972 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -582.151896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.151896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.800545 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.043 local terms energy: -154.484486 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -578.180849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497058 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.124 local terms energy: -149.124630 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -567.841649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.841649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.503650 (E_RNA) where: Base-Base interactions energy: -420.947 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.001 local terms energy: -148.439430 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -546.239079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.239079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.260670 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.527 local terms energy: -143.198815 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -568.327125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663517 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.002 local terms energy: -146.535559 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -541.060981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.060981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.767420 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.159 local terms energy: -137.364753 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -527.856887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.856887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.295867 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -144.530 Base-Backbone interact. energy: 0.068 local terms energy: -138.722683 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -602.421893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.598484 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.014 local terms energy: -164.727199 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -591.253928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.253928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.879698 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.041 local terms energy: -160.919414 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -51.885 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -580.491986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.491986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.626185 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.002 local terms energy: -158.198314 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.014 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.021722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.418417 (E_RNA) where: Base-Base interactions energy: -431.619 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.333 local terms energy: -157.466300 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -574.106277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.106277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686822 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.001 local terms energy: -145.969483 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -573.531604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029718 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.002 local terms energy: -154.934940 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -566.736653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961803 (E_RNA) where: Base-Base interactions energy: -414.389 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.046 local terms energy: -152.527057 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -545.700600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938564 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -156.950 Base-Backbone interact. energy: 1.728 local terms energy: -138.873363 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -560.423610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.423610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693300 (E_RNA) where: Base-Base interactions energy: -404.349 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.863 local terms energy: -155.480710 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -540.215085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690956 (E_RNA) where: Base-Base interactions energy: -396.821 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.000 local terms energy: -143.869267 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -595.011933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.011933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.086626 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.005 local terms energy: -165.407114 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -589.964767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.291352 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.211 local terms energy: -156.834343 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -582.381029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780870 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.002 local terms energy: -158.400022 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -583.911603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.911603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346085 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.122 local terms energy: -153.336242 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -572.297438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.297438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.448414 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.157 local terms energy: -147.977259 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -51.276 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -567.867645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.867645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.103570 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.004 local terms energy: -148.611040 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -45.679 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: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -564.409779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764721 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.000 local terms energy: -157.331034 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.172 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: 325 Temperature: 1.250000 Total energy: -553.944506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.592318 (E_RNA) where: Base-Base interactions energy: -410.291 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.001 local terms energy: -144.299847 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.038 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: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -538.141885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.141885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.488374 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.005 local terms energy: -138.668938 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -535.427876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.427876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.232600 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.001 local terms energy: -137.263829 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -599.785276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.785276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.839952 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.000 local terms energy: -168.776420 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -596.847153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.847153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.192704 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.001 local terms energy: -171.073444 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -50.749 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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -585.229329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.911230 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.156 local terms energy: -154.278175 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -579.718533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.718533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506868 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.577 local terms energy: -153.265568 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.927 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: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -578.965510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158103 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.000 local terms energy: -153.328040 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -51.195 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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -575.567175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.567175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063346 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.247 local terms energy: -153.741380 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -48.419 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: 326 Temperature: 1.200000 Total energy: -560.369416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.369416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118614 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.001 local terms energy: -154.015543 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -553.298638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.298638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.739546 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.280 local terms energy: -141.762593 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -45.848 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -554.693591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.693591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.717793 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.157 local terms energy: -139.886831 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -533.060308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.060308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.684564 (E_RNA) where: Base-Base interactions energy: -383.522 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.005 local terms energy: -150.158260 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -604.635762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816498 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.004 local terms energy: -172.874896 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -584.629402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.629402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928115 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.000 local terms energy: -163.460884 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.725 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: 327 Temperature: 1.000000 Total energy: -587.422708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550797 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.046 local terms energy: -156.329753 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.373 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: 327 Temperature: 1.050000 Total energy: -579.682447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.682447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.896490 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.001 local terms energy: -156.990457 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.330155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.330155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.550831 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.290 local terms energy: -157.993233 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -574.093136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.093136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.177076 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.212 local terms energy: -151.386475 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -561.860552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.860552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007626 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.241 local terms energy: -144.236426 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -551.246256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.246256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731516 (E_RNA) where: Base-Base interactions energy: -405.430 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.003 local terms energy: -148.031019 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -548.619743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.619743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.074519 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.009 local terms energy: -147.380107 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -537.156184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.156184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.500560 (E_RNA) where: Base-Base interactions energy: -407.220 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.008 local terms energy: -133.350663 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -599.968145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.968145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217830 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.215 local terms energy: -167.164380 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -588.656779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.656779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204462 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.004 local terms energy: -153.827712 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -594.713658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.713658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121441 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.002 local terms energy: -161.608563 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -579.841053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.841053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404634 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.001 local terms energy: -162.644228 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -51.912 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: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -571.650663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.650663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880945 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.001 local terms energy: -149.758042 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.723 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -568.531929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.531929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222700 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.041 local terms energy: -154.276334 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.751 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -557.809247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.809247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.897222 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -152.760 Base-Backbone interact. energy: 0.580 local terms energy: -152.363593 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -552.256598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.256598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.430322 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.123 local terms energy: -132.892531 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -515.289717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.289717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.631098 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -141.090 Base-Backbone interact. energy: 2.863 local terms energy: -129.808922 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -40.673 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: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -543.279060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.591530 (E_RNA) where: Base-Base interactions energy: -394.833 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.000 local terms energy: -148.758316 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.309 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: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -599.674752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035344 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.001 local terms energy: -166.347376 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -594.141486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.141486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.590370 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.000 local terms energy: -160.201511 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -584.730756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165368 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.021 local terms energy: -156.903567 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -578.485843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.485843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729844 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.004 local terms energy: -166.647545 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.071 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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -573.016732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.016732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410689 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.002 local terms energy: -149.241056 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -558.908096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983782 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.310 local terms energy: -150.944622 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.435 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -552.223343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.223343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.606224 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.159 local terms energy: -135.043268 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -545.851700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.851700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.754437 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.575 local terms energy: -145.135792 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -524.699379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.023252 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.133 local terms energy: -133.183749 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -539.412965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.412965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.591658 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.011 local terms energy: -144.109640 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.606 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: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -598.850455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.850455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.142120 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.445 local terms energy: -161.996299 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -599.421556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.421556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.722983 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.001 local terms energy: -168.708450 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.086 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -582.075023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.075023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.317317 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.001 local terms energy: -156.843736 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.242 (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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -588.206472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.206472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.256058 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.000 local terms energy: -160.538248 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -576.595074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887496 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.303 local terms energy: -153.073410 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.062 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: 330 Temperature: 1.150000 Total energy: -570.369056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802093 (E_RNA) where: Base-Base interactions energy: -418.653 where: short stacking energy: -161.620 Base-Backbone interact. energy: 0.949 local terms energy: -153.178022 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -561.725505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013832 (E_RNA) where: Base-Base interactions energy: -414.967 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.005 local terms energy: -147.041663 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -547.556628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.556628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.660688 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.016 local terms energy: -143.503724 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -539.238252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.238252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.693814 (E_RNA) where: Base-Base interactions energy: -404.142 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.320 local terms energy: -136.231825 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -48.964 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -536.470145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.222053 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.003 local terms energy: -132.271611 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -45.610 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: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -598.747780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.747780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.221520 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.001 local terms energy: -162.321572 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.898 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -598.407633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.407633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481461 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.289 local terms energy: -158.191677 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -585.376650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744198 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.242 local terms energy: -151.996776 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -578.579013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.579013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755156 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.489 local terms energy: -157.501609 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.845 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: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -571.801861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.801861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191962 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.004 local terms energy: -145.731434 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -50.309 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: 331 Temperature: 1.150000 Total energy: -564.284998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.284998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.389809 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.160 local terms energy: -153.749478 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -555.614847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188175 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.002 local terms energy: -133.266102 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -543.561935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.561935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.093169 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.006 local terms energy: -149.935607 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -519.906624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.906624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.818862 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.584 local terms energy: -133.451609 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -523.726323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.443771 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.007 local terms energy: -116.491153 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -592.679390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.679390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885768 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.001 local terms energy: -160.140544 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -596.548251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.548251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592242 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.002 local terms energy: -167.595981 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.668 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: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -576.263269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.263269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.350081 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.219 local terms energy: -153.442772 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -578.225577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.225577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.836340 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.001 local terms energy: -158.418304 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -566.376594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.444278 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -155.943 Base-Backbone interact. energy: 0.612 local terms energy: -149.557524 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -565.309435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.930429 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.049 local terms energy: -159.917299 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -563.151280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347196 (E_RNA) where: Base-Base interactions energy: -407.142 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.009 local terms energy: -156.196678 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.602 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -546.524915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.524915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.839825 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.042 local terms energy: -137.662332 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -48.307 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: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -530.218687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.218687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.142273 (E_RNA) where: Base-Base interactions energy: -389.111 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.014 local terms energy: -142.016589 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -516.272565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.272565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632397 (E_RNA) where: Base-Base interactions energy: -380.217 where: short stacking energy: -132.787 Base-Backbone interact. energy: -0.151 local terms energy: -136.264184 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -585.212268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329257 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.000 local terms energy: -161.963389 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.711 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: 333 Temperature: 0.950000 Total energy: -587.563530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.563530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.836896 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.002 local terms energy: -162.540909 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -589.312727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.312727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051389 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.001 local terms energy: -175.831406 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -53.005 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -586.973548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.973548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.292688 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.580 local terms energy: -159.309029 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -573.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559979 (E_RNA) where: Base-Base interactions energy: -412.324 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.041 local terms energy: -162.195114 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -567.728269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.728269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937988 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.202 local terms energy: -148.410142 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -561.415971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007160 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.296 local terms energy: -151.159698 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -556.223409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.223409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787570 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.239 local terms energy: -146.329111 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -529.510959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.510959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.725362 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.015 local terms energy: -127.017205 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -527.971774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.971774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.149365 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.004 local terms energy: -128.685240 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -49.649 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -598.831811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.024980 (E_RNA) where: Base-Base interactions energy: -437.062 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.447 local terms energy: -162.603365 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -586.747090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.747090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096644 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.001 local terms energy: -160.964174 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -590.279998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.279998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573192 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.000 local terms energy: -163.771384 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -581.277562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479863 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.004 local terms energy: -161.658934 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -585.038058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726458 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.001 local terms energy: -164.286030 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -572.451656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.782596 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.158 local terms energy: -155.286346 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -565.799197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.256548 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.001 local terms energy: -150.974099 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.992 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -550.507324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.507324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.865208 (E_RNA) where: Base-Base interactions energy: -408.047 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.002 local terms energy: -142.816380 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -539.926725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.926725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.573374 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.047 local terms energy: -124.035147 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -520.887366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.887366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.311614 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.129 local terms energy: -133.648645 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -597.819566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163073 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.078 local terms energy: -164.376364 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -596.587312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959663 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.024 local terms energy: -171.722804 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -52.686 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -586.573671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.573671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.818109 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.017 local terms energy: -153.123774 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -581.376312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.376312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571672 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -158.812 Base-Backbone interact. energy: 0.583 local terms energy: -152.643357 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -569.178414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610295 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.002 local terms energy: -157.882865 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -573.557328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.862618 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.159 local terms energy: -157.343029 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -565.656451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.656451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877007 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.002 local terms energy: -153.236253 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -536.586250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.586250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899596 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.001 local terms energy: -141.605209 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.680 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -539.984193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930805 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.722 local terms energy: -146.259106 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.463 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: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -518.615555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.615555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.781598 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.004 local terms energy: -132.241091 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -47.001 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -603.252913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448052 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -167.738 Base-Backbone interact. energy: 0.091 local terms energy: -168.753350 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -586.908739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.908739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414037 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.016 local terms energy: -151.627643 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -591.189626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.189626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.506282 (E_RNA) where: Base-Base interactions energy: -427.134 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.156 local terms energy: -164.216053 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.913 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: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -574.025589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.025589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349233 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.001 local terms energy: -154.156383 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -571.253537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.323193 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.219 local terms energy: -151.086551 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -561.555722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.709150 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.281 local terms energy: -146.282418 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -47.211 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -561.048271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.048271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.308185 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.016 local terms energy: -154.165433 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -541.361527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.361527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.191800 (E_RNA) where: Base-Base interactions energy: -403.664 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.010 local terms energy: -139.828194 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -542.489009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.489009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.135799 (E_RNA) where: Base-Base interactions energy: -401.170 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.045 local terms energy: -141.920999 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -512.904988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.904988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.663779 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.026 local terms energy: -124.684743 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.693 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -595.631631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.631631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128713 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.003 local terms energy: -169.586334 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -591.552515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855495 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.122 local terms energy: -159.121270 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -584.492536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748005 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.001 local terms energy: -158.927232 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 1.255 (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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -572.112191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.619263 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.006 local terms energy: -152.455839 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -570.117358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876714 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.427 local terms energy: -153.831914 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -573.060315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.060315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223921 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.041 local terms energy: -163.919829 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -558.482041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966527 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.576 local terms energy: -141.403627 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -563.409698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.409698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.071482 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -156.429 Base-Backbone interact. energy: 0.141 local terms energy: -151.624841 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -531.209822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.209822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.521013 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.048 local terms energy: -133.204327 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -514.485047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.485047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.945793 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.379 local terms energy: -136.806366 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -44.228 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: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -609.126479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.126479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.372393 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.003 local terms energy: -170.721670 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -52.724 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: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -594.220326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.220326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.243828 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.007 local terms energy: -163.810297 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -584.921993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.921993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114009 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.001 local terms energy: -155.175586 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -569.912085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979107 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.008 local terms energy: -147.874048 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -562.243741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.243741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138633 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.002 local terms energy: -147.331834 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -49.872 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -560.263225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.263225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.537151 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.002 local terms energy: -145.824958 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -49.600 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: 338 Temperature: 1.200000 Total energy: -562.920912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.334626 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.001 local terms energy: -157.108501 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.414 (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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -553.376605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.748680 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.453 local terms energy: -137.280513 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -536.871695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.984826 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.002 local terms energy: -135.676038 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -526.220267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.220267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.163826 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.003 local terms energy: -139.186568 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -44.847 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: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -601.767738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.767738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969318 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.001 local terms energy: -163.518220 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -598.646754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.646754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354995 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.000 local terms energy: -166.957531 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.380 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -584.224292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.575237 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.001 local terms energy: -158.795793 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -573.563302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634971 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.008 local terms energy: -154.789851 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -575.796389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.911076 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.007 local terms energy: -144.040817 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -563.902460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.902460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294246 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.616 local terms energy: -142.052810 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -48.986 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: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -559.026227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.026227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.449170 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.001 local terms energy: -147.943978 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -48.438 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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -550.160983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.160983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.281442 (E_RNA) where: Base-Base interactions energy: -406.756 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.005 local terms energy: -143.520755 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -523.981724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827298 (E_RNA) where: Base-Base interactions energy: -385.721 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.020 local terms energy: -139.481220 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -517.711278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.711278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.434883 (E_RNA) where: Base-Base interactions energy: -375.503 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.022 local terms energy: -142.909485 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -598.137259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.276200 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.240 local terms energy: -167.447605 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -595.291346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.347552 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.126 local terms energy: -161.485140 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -49.226 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -584.171768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.171768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769776 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.129 local terms energy: -159.375943 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -576.672812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160527 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.001 local terms energy: -155.660033 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -51.065 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -562.705305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.705305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.115607 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -157.227 Base-Backbone interact. energy: 0.856 local terms energy: -156.548284 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -564.524948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.524948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.609549 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.004 local terms energy: -146.072029 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.487 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -558.936063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.936063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069926 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.004 local terms energy: -155.512891 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -554.064342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.400393 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.643 local terms energy: -145.414707 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -524.214725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.214725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.653954 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.020 local terms energy: -130.669341 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -529.519807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.519807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.301856 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.025 local terms energy: -137.808672 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -601.190636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515887 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.290 local terms energy: -166.353534 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -584.213319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.213319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623954 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.005 local terms energy: -156.468311 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.124 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -587.089611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.089611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747330 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -164.757 Base-Backbone interact. energy: 0.108 local terms energy: -154.724440 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -47.812 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: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -562.672279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.741426 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.004 local terms energy: -150.423070 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -569.174852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.174852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346384 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.021 local terms energy: -160.069101 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -565.970394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.970394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241021 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.002 local terms energy: -158.578258 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -564.203301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.203301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.509451 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.001 local terms energy: -156.151416 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -534.761940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.761940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723957 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.034 local terms energy: -139.305072 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -540.689140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.689140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.307741 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.002 local terms energy: -141.480193 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -47.927 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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -513.792085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.792085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.288343 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.298 local terms energy: -128.308456 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -43.426 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.318033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.318033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427015 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.000 local terms energy: -161.660071 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -583.647862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.647862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864108 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.022 local terms energy: -154.657233 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -579.598731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.598731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.197602 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.241 local terms energy: -153.606841 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -558.809860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943891 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.001 local terms energy: -152.089033 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -45.208 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -569.793504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.793504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041841 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.001 local terms energy: -148.784699 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -571.023453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.361863 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.211 local terms energy: -142.745736 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -546.665380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016890 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.042 local terms energy: -141.572797 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -544.046494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.046494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.529188 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.576 local terms energy: -138.526862 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -535.350100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.350100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729665 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -147.818 Base-Backbone interact. energy: -0.012 local terms energy: -140.185271 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 1.380 (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: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -526.916109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.916109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.080002 (E_RNA) where: Base-Base interactions energy: -394.453 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.022 local terms energy: -134.179974 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -602.392462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.446789 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.041 local terms energy: -164.895129 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -592.614416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.862766 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.128 local terms energy: -165.203516 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -582.759221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.759221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923828 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.007 local terms energy: -155.646602 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -573.186847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.186847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282293 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.414 local terms energy: -146.615814 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -558.387656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.387656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554293 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.088 local terms energy: -145.744872 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -570.801544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.903532 (E_RNA) where: Base-Base interactions energy: -426.535 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.000 local terms energy: -144.367768 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -547.443085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.443085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.071877 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.021 local terms energy: -133.858297 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -531.243367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572019 (E_RNA) where: Base-Base interactions energy: -399.641 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.002 local terms energy: -131.928661 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -543.043073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.043073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.487181 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.001 local terms energy: -138.076884 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -524.662752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.662752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.037672 (E_RNA) where: Base-Base interactions energy: -384.810 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.183 local terms energy: -141.044751 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -595.667783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.026166 (E_RNA) where: Base-Base interactions energy: -428.407 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.214 local terms energy: -167.405076 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -48.632 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -590.652273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.819395 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.004 local terms energy: -163.279777 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.033 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: 344 Temperature: 1.000000 Total energy: -578.214930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.214930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.531390 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.005 local terms energy: -156.588534 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -573.507082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.507082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684845 (E_RNA) where: Base-Base interactions energy: -422.408 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.313 local terms energy: -150.963992 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.982 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -586.453808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985389 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.171 local terms energy: -168.509575 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -556.005541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.005541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.435754 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.001 local terms energy: -144.312649 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -548.637217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.637217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.884765 (E_RNA) where: Base-Base interactions energy: -405.630 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.171 local terms energy: -143.083482 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -544.795540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.795540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.398316 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -150.835 Base-Backbone interact. energy: 0.092 local terms energy: -149.848222 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -51.273 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -545.452408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.452408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.110709 (E_RNA) where: Base-Base interactions energy: -399.689 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.001 local terms energy: -146.421289 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -515.318267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.318267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.343932 (E_RNA) where: Base-Base interactions energy: -379.323 where: short stacking energy: -144.227 Base-Backbone interact. energy: -0.004 local terms energy: -137.258480 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -597.429219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561113 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.235 local terms energy: -162.606673 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -593.544060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625666 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.001 local terms energy: -162.986229 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -577.531088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.531088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222819 (E_RNA) where: Base-Base interactions energy: -437.623 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.001 local terms energy: -140.598904 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.249 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -582.113001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615067 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.172 local terms energy: -161.883844 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.470 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: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -580.100074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278553 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.003 local terms energy: -157.166886 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -562.615376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.615376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.192061 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.009 local terms energy: -147.839652 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -47.580 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -554.506750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.732831 (E_RNA) where: Base-Base interactions energy: -419.410 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.171 local terms energy: -135.152281 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -47.089 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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -569.012093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.012093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159363 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.023 local terms energy: -151.114492 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -532.462303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.462303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.036584 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.001 local terms energy: -134.729635 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.574 (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: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -532.389741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.191411 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.002 local terms energy: -137.897163 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -613.079076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.079076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.155469 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.001 local terms energy: -171.847858 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -592.894113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.894113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989143 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.005 local terms energy: -162.697346 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -576.743677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.743677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968073 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.002 local terms energy: -151.967455 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -46.369 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -574.287081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.287081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958790 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.000 local terms energy: -157.494953 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.652 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: 346 Temperature: 1.100000 Total energy: -565.958806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.958806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.835090 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.008 local terms energy: -147.037385 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -567.449399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.449399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759523 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.005 local terms energy: -154.083583 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.984 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: 346 Temperature: 1.200000 Total energy: -550.130167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.130167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571482 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.018 local terms energy: -143.308387 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -554.669720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.669720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.292454 (E_RNA) where: Base-Base interactions energy: -399.155 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.620 local terms energy: -155.518074 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -47.977 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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -540.799699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.799699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.208573 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.002 local terms energy: -137.164878 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -512.862244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.862244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.371447 (E_RNA) where: Base-Base interactions energy: -390.337 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.012 local terms energy: -123.022863 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -602.546765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.740975 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.161 local terms energy: -166.001099 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -583.394570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850501 (E_RNA) where: Base-Base interactions energy: -423.933 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.132 local terms energy: -159.785653 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -587.872462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068662 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.001 local terms energy: -154.531428 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -575.589393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.153748 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.289 local terms energy: -152.391158 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -576.021101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.095957 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.001 local terms energy: -152.332780 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.845004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.845004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.137276 (E_RNA) where: Base-Base interactions energy: -402.788 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.001 local terms energy: -171.348163 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -556.570193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.570193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949762 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.284 local terms energy: -160.150872 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -47.397 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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -548.830042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.830042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.705156 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.000 local terms energy: -148.313357 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -539.722723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.283708 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.003 local terms energy: -145.751935 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -516.058459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.058459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.154692 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.034 local terms energy: -132.071620 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -589.616980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634855 (E_RNA) where: Base-Base interactions energy: -426.370 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.042 local terms energy: -164.222614 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -50.246 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -595.957013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.195520 (E_RNA) where: Base-Base interactions energy: -434.525 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.123 local terms energy: -161.741761 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -579.549624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.549624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122024 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.017 local terms energy: -156.619074 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -578.155187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.155187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258787 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.123 local terms energy: -151.834475 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -580.101035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.324967 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.001 local terms energy: -158.196119 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -558.333743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.806980 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.009 local terms energy: -148.877973 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -559.087499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388538 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.002 local terms energy: -137.119380 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -542.401284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.401284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.964510 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.001 local terms energy: -138.779369 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -536.014391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.014391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343176 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.047 local terms energy: -138.664910 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -514.949851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.949851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.534666 (E_RNA) where: Base-Base interactions energy: -396.274 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.013 local terms energy: -120.335919 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -597.306331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.442799 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.030 local terms energy: -166.343359 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -47.620 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -590.947925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.947925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208665 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.297 local terms energy: -158.021000 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -587.446229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.520326 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.001 local terms energy: -167.953247 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -572.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163948 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.001 local terms energy: -150.000535 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -562.236545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934631 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -160.969 Base-Backbone interact. energy: 0.504 local terms energy: -145.591721 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -47.623 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: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -567.681777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968623 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.042 local terms energy: -145.932225 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.477 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: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -555.493352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.603069 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.019 local terms energy: -149.411633 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -546.989168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.388234 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.007 local terms energy: -139.654623 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -528.704440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.704440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419013 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.002 local terms energy: -126.564891 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -525.026916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.026916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.271204 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.000 local terms energy: -128.682633 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -46.787 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -595.717759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.025225 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.001 local terms energy: -160.886684 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -580.996717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597177 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.594 local terms energy: -159.713730 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -49.092 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: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -587.314548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660698 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.000 local terms energy: -160.183542 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -566.101293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.101293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.594622 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.003 local terms energy: -148.978175 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -574.860180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.264933 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.003 local terms energy: -155.274364 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.720 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -555.684287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.118809 (E_RNA) where: Base-Base interactions energy: -411.101 where: short stacking energy: -156.762 Base-Backbone interact. energy: 0.825 local terms energy: -145.843163 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -555.421472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.421472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738468 (E_RNA) where: Base-Base interactions energy: -409.198 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.013 local terms energy: -147.528099 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -49.532 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -560.450131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.450131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.728332 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.003 local terms energy: -148.442528 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -47.942 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: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -534.262330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.262330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.870779 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.001 local terms energy: -135.345333 where: bonds (distance) C4'-P energy: -7.837 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -539.108137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.108137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457200 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.009 local terms energy: -140.215554 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -615.228560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.228560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.263525 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.156 local terms energy: -173.679123 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.035 (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: 351 Temperature: 0.950000 Total energy: -596.585893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.585893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768677 (E_RNA) where: Base-Base interactions energy: -440.044 where: short stacking energy: -170.231 Base-Backbone interact. energy: 0.178 local terms energy: -157.304688 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -577.142665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612659 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.048 local terms energy: -153.777588 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -50.151 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: 351 Temperature: 1.050000 Total energy: -577.494931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692235 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.005 local terms energy: -156.386580 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -573.920474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.920474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.230177 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.002 local terms energy: -151.621051 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -53.234 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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -555.682570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.682570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860179 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.172 local terms energy: -143.323160 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -549.312011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.312011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149307 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.247 local terms energy: -140.719381 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -45.631 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -551.543776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.543776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498102 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.002 local terms energy: -149.803764 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -538.555957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.555957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.125542 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -150.032 Base-Backbone interact. energy: 1.111 local terms energy: -132.575857 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -47.441 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -535.192737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.192737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.822131 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.021 local terms energy: -134.817832 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -602.820414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.973290 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.001 local terms energy: -168.505148 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -597.151992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.491256 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.041 local terms energy: -164.974639 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.501 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -584.309997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365242 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.088 local terms energy: -158.239317 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -564.389672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.389672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.986267 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.005 local terms energy: -149.382277 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -568.241512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.241512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844426 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.895 local terms energy: -165.870308 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -564.803342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.803342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076105 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.001 local terms energy: -154.003715 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -556.300531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.577892 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.327 local terms energy: -145.757377 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.877 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -544.083474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.083474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.263125 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.001 local terms energy: -136.302496 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -537.355325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.355325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.641561 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.004 local terms energy: -135.090213 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -536.650542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.650542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.697475 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.243 local terms energy: -136.881120 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -599.747988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073508 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.001 local terms energy: -165.075999 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -589.125443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.125443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458774 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.000 local terms energy: -158.400725 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -587.911066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.911066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.561632 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.000 local terms energy: -161.416816 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -575.565948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025607 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.007 local terms energy: -161.955311 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -567.069004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.069004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408678 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.001 local terms energy: -148.801232 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -570.716558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.716558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.972807 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.003 local terms energy: -154.957949 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -548.127632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561424 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.005 local terms energy: -133.747857 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -550.038481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.666219 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.004 local terms energy: -136.499364 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -48.654 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: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -533.635706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.635706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.673674 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.002 local terms energy: -122.437083 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -45.883 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -527.209059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.209059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.763752 (E_RNA) where: Base-Base interactions energy: -393.795 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.248 local terms energy: -134.830090 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -608.038246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.038246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.358305 (E_RNA) where: Base-Base interactions energy: -447.599 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.000 local terms energy: -160.758584 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.957 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -595.313391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.398618 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.002 local terms energy: -163.327281 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -584.481563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786805 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.006 local terms energy: -154.945720 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -50.776 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: 354 Temperature: 1.050000 Total energy: -577.070624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.070624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315721 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.101 local terms energy: -161.091600 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -565.783329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.783329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.497673 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.002 local terms energy: -150.271476 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -574.259461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744067 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.158 local terms energy: -159.022668 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.676 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -559.304798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.304798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125745 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.866 local terms energy: -139.953158 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -47.911 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -550.192119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.192119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.445575 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.126 local terms energy: -143.258846 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.878 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -541.466513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.466513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.880219 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.028 local terms energy: -144.342718 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -47.633 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -514.134420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.134420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.923024 (E_RNA) where: Base-Base interactions energy: -385.489 where: short stacking energy: -141.122 Base-Backbone interact. energy: -0.008 local terms energy: -129.425547 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -594.307168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.307168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344298 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.001 local terms energy: -163.397664 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -49.707 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -584.755421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260322 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.048 local terms energy: -157.400349 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -585.194445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557117 (E_RNA) where: Base-Base interactions energy: -423.099 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.000 local terms energy: -163.275938 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -576.381230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.866982 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.005 local terms energy: -161.271973 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -569.567384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.909343 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.365 local terms energy: -148.402328 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -48.692 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: 355 Temperature: 1.150000 Total energy: -560.937539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.121061 (E_RNA) where: Base-Base interactions energy: -412.795 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.041 local terms energy: -148.285475 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -573.047018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.047018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.176935 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.001 local terms energy: -152.655302 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.997 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -551.092857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.092857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.416375 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.791 local terms energy: -139.661758 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -47.114 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: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -539.471884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.471884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.379543 (E_RNA) where: Base-Base interactions energy: -401.634 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.001 local terms energy: -138.743817 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -489.279249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.279249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.628740 (E_RNA) where: Base-Base interactions energy: -365.465 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.003 local terms energy: -126.160797 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -590.394524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.851718 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.001 local terms energy: -166.257082 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -590.290474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404737 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.634 local terms energy: -156.184344 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -590.490176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.757376 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.002 local terms energy: -160.849872 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.092 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: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -576.817159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113353 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.005 local terms energy: -152.862452 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -567.367419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547824 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.008 local terms energy: -142.461687 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -572.826051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283003 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.577 local terms energy: -151.258998 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -552.777198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.231801 (E_RNA) where: Base-Base interactions energy: -408.906 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.007 local terms energy: -147.222292 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -562.519219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.519219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863106 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.488 local terms energy: -154.911978 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -537.419727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.419727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.094767 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.002 local terms energy: -139.856604 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -521.292918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.292918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.294666 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -144.632 Base-Backbone interact. energy: -0.001 local terms energy: -143.457971 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.013 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -597.114059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.231679 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.041 local terms energy: -155.646518 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -595.077685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.077685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628788 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.001 local terms energy: -161.835426 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -587.426337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.426337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.077066 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.045 local terms energy: -157.380194 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.390 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -579.342268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430726 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.045 local terms energy: -153.496374 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -579.731252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.095111 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -163.167 Base-Backbone interact. energy: 0.089 local terms energy: -150.330316 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -568.699312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.699312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.962268 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.008 local terms energy: -149.311240 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -558.744398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.744398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.919999 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.392 local terms energy: -139.683722 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -552.239119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.239119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.792434 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.001 local terms energy: -149.237776 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -50.817 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: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -529.452191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.452191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.954343 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -142.357 Base-Backbone interact. energy: -0.014 local terms energy: -143.393457 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -508.782889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.782889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.440651 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.001 local terms energy: -132.356520 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -46.376 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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -599.387343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.387343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514086 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.605 local terms energy: -170.691255 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -590.679132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.679132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715489 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.166 local terms energy: -164.063390 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -592.501658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.501658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.903965 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.001 local terms energy: -168.193494 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -577.480555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.816103 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.003 local terms energy: -160.714506 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -561.929664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.929664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091464 (E_RNA) where: Base-Base interactions energy: -411.296 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.264 local terms energy: -151.119350 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -571.444398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.444398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669549 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.002 local terms energy: -152.457207 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -49.300 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: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -560.537590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.537590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.780033 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.004 local terms energy: -148.757508 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -548.529485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.529485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.722281 (E_RNA) where: Base-Base interactions energy: -403.883 where: short stacking energy: -153.183 Base-Backbone interact. energy: 1.746 local terms energy: -146.584875 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -515.447896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.447896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853953 (E_RNA) where: Base-Base interactions energy: -374.257 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.235 local terms energy: -143.362119 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -526.640966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.640966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.984969 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.006 local terms energy: -137.186762 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -46.005 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -604.349175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.430887 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.122 local terms energy: -166.016109 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -592.830828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.004937 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.002 local terms energy: -161.045899 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -585.571335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.571335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.638764 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.000 local terms energy: -154.966238 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -578.743546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026152 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.042 local terms energy: -164.668989 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -566.663992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.739255 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.123 local terms energy: -147.134299 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -575.721052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.721052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930151 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.239 local terms energy: -152.504763 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -571.972692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.972692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283571 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -164.333 Base-Backbone interact. energy: 0.013 local terms energy: -147.782091 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -530.838921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.838921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.025335 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -145.233 Base-Backbone interact. energy: -0.062 local terms energy: -135.994186 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -534.131576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.131576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.047230 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.241 local terms energy: -138.375537 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -47.913 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -537.727281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.727281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.099081 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.065 local terms energy: -133.501684 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -598.433052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545180 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.123 local terms energy: -164.158592 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.112 (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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -596.696149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.925765 (E_RNA) where: Base-Base interactions energy: -428.926 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.041 local terms energy: -167.958538 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -49.041 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: 360 Temperature: 1.000000 Total energy: -577.576933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.958230 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.006 local terms energy: -159.276796 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -575.352945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.352945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.559654 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.003 local terms energy: -168.934570 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -580.596097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959341 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.001 local terms energy: -150.193576 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.749 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: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -569.116145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314300 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.002 local terms energy: -152.424506 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -566.328137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.328137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531517 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.194 local terms energy: -151.629974 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -535.810553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.810553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.436252 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.307 local terms energy: -135.211002 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -537.115929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.115929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.347999 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.013 local terms energy: -136.634004 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -545.451588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.451588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606475 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.066 local terms energy: -141.873108 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -597.313697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.313697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669935 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.009 local terms energy: -162.925173 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -594.482876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948574 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.001 local terms energy: -168.802855 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.743 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -587.617117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.846675 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.002 local terms energy: -161.742293 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -584.910550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305947 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.173 local terms energy: -150.421049 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.507 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -570.940332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127197 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.001 local terms energy: -147.871816 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -578.649854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.649854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.387956 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.009 local terms energy: -164.259335 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -561.675346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.675346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052502 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.001 local terms energy: -149.646213 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -46.103 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -552.095627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.711867 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.069 local terms energy: -149.987288 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.096 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -481.593087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.593087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.314988 (E_RNA) where: Base-Base interactions energy: -369.969 where: short stacking energy: -133.681 Base-Backbone interact. energy: 0.916 local terms energy: -114.262433 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -534.920640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.920640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.365645 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.008 local terms energy: -125.165953 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -48.183 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -597.444012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.444012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022442 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.001 local terms energy: -171.897019 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -587.510511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.586301 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.813 local terms energy: -163.469502 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -588.606788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.606788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283549 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.001 local terms energy: -161.146119 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.032 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -577.721045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.852183 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.001 local terms energy: -155.927458 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -562.369315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.369315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533262 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.635 local terms energy: -141.157980 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -557.629853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.087986 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.076 local terms energy: -138.483837 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -558.237108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.237108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562804 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.001 local terms energy: -159.495545 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.446 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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -551.809766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.809766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160192 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.027 local terms energy: -144.942847 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.381 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -551.100725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.100725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431196 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.004 local terms energy: -148.800378 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -479.575464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.575464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.546886 (E_RNA) where: Base-Base interactions energy: -356.455 where: short stacking energy: -134.533 Base-Backbone interact. energy: -0.082 local terms energy: -124.009279 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -41.225 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -601.983579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.983579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.273829 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.132 local terms energy: -162.837168 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -591.822404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024075 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -163.362 Base-Backbone interact. energy: 0.088 local terms energy: -155.878597 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -594.440327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.578545 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.001 local terms energy: -163.547343 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -576.315212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.540850 (E_RNA) where: Base-Base interactions energy: -416.999 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.007 local terms energy: -159.827989 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -568.988585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.988585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320651 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.394 local terms energy: -153.575322 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -557.788224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210775 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.128 local terms energy: -148.419423 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -44.266 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: 363 Temperature: 1.200000 Total energy: -561.576875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.576875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546392 (E_RNA) where: Base-Base interactions energy: -418.507 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.239 local terms energy: -143.800246 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -530.779930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.779930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548208 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.218 local terms energy: -131.249159 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -548.046549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.046549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.364294 (E_RNA) where: Base-Base interactions energy: -400.023 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.042 local terms energy: -148.299601 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -46.661 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: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -483.584097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.584097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.415939 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.005 local terms energy: -120.072969 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 4.832 (S_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: 364 Temperature: 0.900000 Total energy: -607.724214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.724214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.227292 (E_RNA) where: Base-Base interactions energy: -441.552 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.001 local terms energy: -166.674455 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -52.391 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -589.964548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.461716 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.002 local terms energy: -167.803137 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -49.987 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: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -583.304934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.547116 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.007 local terms energy: -154.770385 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -583.076209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764298 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -157.444 Base-Backbone interact. energy: 0.533 local terms energy: -161.900496 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -579.945942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144316 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.030 local terms energy: -158.165208 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -553.209730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.209730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450735 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.132 local terms energy: -139.802531 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -566.683643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.206134 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.001 local terms energy: -145.485839 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -560.453811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.045053 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.001 local terms energy: -152.017981 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -50.895 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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -536.653240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.653240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.111652 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.002 local terms energy: -137.533940 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -46.668 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: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -475.453050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.453050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.515629 (E_RNA) where: Base-Base interactions energy: -352.401 where: short stacking energy: -131.962 Base-Backbone interact. energy: 1.044 local terms energy: -129.159383 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -606.016693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.016693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.225613 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.454 local terms energy: -163.390830 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -590.270754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705342 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.001 local terms energy: -153.139327 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.435 (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: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -584.167096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.412567 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.004 local terms energy: -157.376695 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -579.885509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.885509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.280631 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.041 local terms energy: -153.161969 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.725 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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -575.075731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.340660 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.241 local terms energy: -158.223681 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -558.492275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.803640 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.051 local terms energy: -147.818239 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -546.390282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.390282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792688 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.000 local terms energy: -141.248136 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -546.552825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.552825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.116043 (E_RNA) where: Base-Base interactions energy: -403.357 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.241 local terms energy: -143.518597 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.665 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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -543.960057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.960057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.602503 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.004 local terms energy: -131.381468 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.123 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -508.567400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.567400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.540365 (E_RNA) where: Base-Base interactions energy: -390.110 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.428 local terms energy: -119.002094 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -45.762 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: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -598.829076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973107 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.001 local terms energy: -165.734092 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -594.142428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.142428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.277198 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.001 local terms energy: -160.137595 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -50.932 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -590.948282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.948282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.076327 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.042 local terms energy: -157.491430 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -574.098971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.098971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.100081 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.002 local terms energy: -150.113316 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -570.975727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.083712 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.001 local terms energy: -146.289262 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -570.424409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.424409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822358 (E_RNA) where: Base-Base interactions energy: -415.735 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.010 local terms energy: -155.120696 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -550.164878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886210 (E_RNA) where: Base-Base interactions energy: -403.007 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.006 local terms energy: -147.873944 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -531.707071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.297502 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.004 local terms energy: -137.108191 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -534.654520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.654520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.163485 (E_RNA) where: Base-Base interactions energy: -394.055 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.667 local terms energy: -140.441059 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -531.756661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.756661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.443538 (E_RNA) where: Base-Base interactions energy: -404.750 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.009 local terms energy: -127.685416 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -603.229566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.229566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.314842 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.003 local terms energy: -173.392191 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -588.429179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.429179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.709362 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.001 local terms energy: -162.129754 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.280 (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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -591.740680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.740680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844710 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.001 local terms energy: -161.694096 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -579.744088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.744088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956506 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.007 local terms energy: -154.364266 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -575.429058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.429058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721134 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.003 local terms energy: -148.042436 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -568.785557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.967356 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.001 local terms energy: -146.541408 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -550.770059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.770059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052651 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.488 local terms energy: -147.050414 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -539.916607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.916607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.535090 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.000 local terms energy: -142.159976 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -46.549 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: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -534.088680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.512452 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -141.154 Base-Backbone interact. energy: -0.004 local terms energy: -145.380437 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -538.600263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.600263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.303651 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.001 local terms energy: -138.929747 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -47.278 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -598.214832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.214832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485839 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.001 local terms energy: -160.385416 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.133 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -584.357624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.357624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493329 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.001 local terms energy: -155.190087 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -48.758 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -584.448556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611499 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -163.418 Base-Backbone interact. energy: -1.055 local terms energy: -154.790481 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -575.430061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.658236 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.001 local terms energy: -153.947255 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -578.920590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.046630 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.002 local terms energy: -148.629676 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.907 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -573.512760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.512760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719686 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.001 local terms energy: -149.358641 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -541.117111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.117111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504110 (E_RNA) where: Base-Base interactions energy: -403.576 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.003 local terms energy: -137.925060 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -46.457 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -541.034601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.034601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493290 (E_RNA) where: Base-Base interactions energy: -406.172 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.127 local terms energy: -135.194374 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -536.022108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.022108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.555573 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.000 local terms energy: -143.428575 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -45.381 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -515.573876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.573876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.570855 (E_RNA) where: Base-Base interactions energy: -387.122 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.014 local terms energy: -129.434864 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -46.743 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: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -598.519158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679737 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.001 local terms energy: -160.085967 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -590.332180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.332180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540530 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.001 local terms energy: -164.414500 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.401 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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -583.891748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.891748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.186488 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.001 local terms energy: -152.334111 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.295 (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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -576.949952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.949952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.269835 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.157 local terms energy: -149.624586 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -580.432717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.432717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016349 (E_RNA) where: Base-Base interactions energy: -427.226 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.021 local terms energy: -154.838486 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -561.033089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563785 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.124 local terms energy: -149.881143 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -554.006664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.006664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407609 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.002 local terms energy: -144.884826 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -546.784493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.324322 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.245 local terms energy: -140.007731 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -46.856 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -557.549114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.101518 (E_RNA) where: Base-Base interactions energy: -409.080 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.117 local terms energy: -148.903818 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.813 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -520.053442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.053442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.013913 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -138.449 Base-Backbone interact. energy: -0.166 local terms energy: -133.154735 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -601.126339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.423757 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -166.037071 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -597.156094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.156094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.626455 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.013 local terms energy: -163.082281 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -583.691040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785156 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.001 local terms energy: -149.812653 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.295 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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -578.110654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.110654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630449 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.241 local terms energy: -153.991902 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -580.750198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.187384 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.008 local terms energy: -151.748953 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -546.538739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.012029 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.003 local terms energy: -141.144376 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -550.333084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.333084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757393 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.009 local terms energy: -148.535384 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -549.387152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.387152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944294 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.319 local terms energy: -135.772048 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -558.098136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186999 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.756 local terms energy: -141.558682 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.086 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -541.112798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.112798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.781460 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.001 local terms energy: -144.973301 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -599.483733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.483733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772179 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.122 local terms energy: -164.251200 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -600.747996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.747996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874954 (E_RNA) where: Base-Base interactions energy: -434.406 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.001 local terms energy: -166.467921 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.117 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: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -581.136560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536341 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.002 local terms energy: -161.298597 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -578.803231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.803231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057473 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.415 local terms energy: -157.827239 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -566.487962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.487962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.681657 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.280 local terms energy: -145.448900 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -564.649632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.649632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.904651 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.011 local terms energy: -147.903740 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -549.318445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.318445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.020286 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.001 local terms energy: -153.900534 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -552.999880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.999880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.254955 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.123 local terms energy: -136.579993 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -544.107549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.107549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.157713 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.001 local terms energy: -143.523342 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -46.115 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -539.771017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.771017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.960297 (E_RNA) where: Base-Base interactions energy: -398.755 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.001 local terms energy: -141.204169 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -49.970 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -613.897788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.897788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.756123 (E_RNA) where: Base-Base interactions energy: -444.790 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.004 local terms energy: -169.962153 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.947 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: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -599.543597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.543597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.671406 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.042 local terms energy: -167.484596 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -582.998515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.998515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440404 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.001 local terms energy: -155.508854 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.566 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: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -570.980722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.656043 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.004 local terms energy: -153.961897 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -572.560631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821993 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.148 local terms energy: -155.643811 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -562.473335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158575 (E_RNA) where: Base-Base interactions energy: -413.134 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.240 local terms energy: -149.784140 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -550.124157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.124157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.386836 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -145.231 Base-Backbone interact. energy: -0.239 local terms energy: -147.089045 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -560.227304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.227304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738172 (E_RNA) where: Base-Base interactions energy: -401.446 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.016 local terms energy: -159.276411 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -47.887 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: 372 Temperature: 1.300000 Total energy: -545.992082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.515118 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.002 local terms energy: -142.002409 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -535.572027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.572027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.469893 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.000 local terms energy: -146.342010 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.438 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -596.255118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.255118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.551125 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.123 local terms energy: -162.693940 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -595.443631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.443631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580024 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.165 local terms energy: -165.615290 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -53.135 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -588.220546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.494356 (E_RNA) where: Base-Base interactions energy: -411.813 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.599 local terms energy: -176.881759 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -579.700582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871601 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.006 local terms energy: -155.248428 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.240 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -565.947293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.947293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.090533 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.002 local terms energy: -146.273003 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -560.380330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.380330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597447 (E_RNA) where: Base-Base interactions energy: -412.374 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.009 local terms energy: -148.214323 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.549 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: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -553.947301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.381607 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.010 local terms energy: -135.579995 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -547.813320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692301 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.010 local terms energy: -144.714432 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.454 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -551.738026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.738026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.111544 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.003 local terms energy: -144.994698 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -533.909128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.909128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.114001 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.001 local terms energy: -128.755865 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -602.183634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.183634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285019 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.046 local terms energy: -162.955658 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -593.286760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.286760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614739 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.005 local terms energy: -166.642795 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.846 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -589.186569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283926 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.020 local terms energy: -161.456861 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.441 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -583.524135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774667 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.000 local terms energy: -158.110087 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -558.508217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.508217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.171224 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.569 local terms energy: -139.823195 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -46.684 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -561.497454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592511 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.002 local terms energy: -135.223302 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -559.075280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.075280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781551 (E_RNA) where: Base-Base interactions energy: -410.646 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.005 local terms energy: -149.129969 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -566.924901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349155 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.002 local terms energy: -155.182675 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.320 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: 374 Temperature: 1.300000 Total energy: -549.793057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.793057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476030 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.002 local terms energy: -145.147818 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -515.825462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.825462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.449597 (E_RNA) where: Base-Base interactions energy: -384.311 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.669 local terms energy: -131.469493 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -602.962688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.962688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.985897 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.001 local terms energy: -162.817586 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -594.448641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.754405 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.238 local terms energy: -165.907273 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -581.128467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.704142 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.026 local terms energy: -155.477645 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -571.906163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.906163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468643 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.014 local terms energy: -155.770489 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -49.934 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -555.571161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.571161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.996138 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.016 local terms energy: -141.673021 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -47.441 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -571.597824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.997454 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.289 local terms energy: -162.961535 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -552.519809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.519809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.108481 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.212 local terms energy: -144.948779 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -45.950 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: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -554.581430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081857 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.241 local terms energy: -140.293603 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.907 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: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -546.875939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.875939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380354 (E_RNA) where: Base-Base interactions energy: -396.198 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.044 local terms energy: -151.137721 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -553.828955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363910 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.160 local terms energy: -144.057438 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -50.618 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: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -598.290401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.290401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485465 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.086 local terms energy: -171.254238 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -586.193301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393248 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.002 local terms energy: -166.122529 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -574.224510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.641320 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.281 local terms energy: -150.372227 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.090 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -566.257048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402342 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.005 local terms energy: -151.798776 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -574.844056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082088 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.168 local terms energy: -154.102479 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -552.583828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.583828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948853 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.001 local terms energy: -147.878044 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.218 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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -558.475335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.916745 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.001 local terms energy: -144.883389 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -549.006863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698604 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.008 local terms energy: -141.895398 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -46.797 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: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -537.178118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.178118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.612308 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.442 local terms energy: -131.428610 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -542.479625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.898330 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.025 local terms energy: -139.874077 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.377 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -600.727397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.727397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.816253 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.001 local terms energy: -170.740359 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -50.576 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -590.959177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.959177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522895 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.107 local terms energy: -159.148488 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.979 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -577.300854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003225 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.020 local terms energy: -142.121401 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -574.738242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.195957 (E_RNA) where: Base-Base interactions energy: -421.919 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.122 local terms energy: -153.155121 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -553.000502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047946 (E_RNA) where: Base-Base interactions energy: -403.955 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.321 local terms energy: -149.772077 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -564.124172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.648200 (E_RNA) where: Base-Base interactions energy: -410.218 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.002 local terms energy: -154.428462 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.555 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: 377 Temperature: 1.200000 Total energy: -539.975286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.975286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841244 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.486 local terms energy: -146.327327 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -549.664486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.664486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962014 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.004 local terms energy: -148.128761 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -49.200 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -533.840173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.840173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.334565 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.005 local terms energy: -138.219346 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -525.150234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.150234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.261369 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.006 local terms energy: -130.525734 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -49.397 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: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -604.114172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184750 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.280 local terms energy: -163.136825 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -598.645894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015150 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.000 local terms energy: -163.188632 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -584.327682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750205 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.001 local terms energy: -158.685740 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -559.112933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.112933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.559056 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.001 local terms energy: -145.625514 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -574.864219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.864219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164196 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.289 local terms energy: -155.346101 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -547.440348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.440348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841715 (E_RNA) where: Base-Base interactions energy: -403.019 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.002 local terms energy: -145.734324 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -575.142541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.376193 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.253 local terms energy: -162.076156 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -539.230633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.230633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.368993 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.003 local terms energy: -149.762854 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -533.993175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.993175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.449674 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.344 local terms energy: -143.400434 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -48.501 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -528.895609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.895609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.548527 (E_RNA) where: Base-Base interactions energy: -384.620 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.024 local terms energy: -144.905292 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -600.682243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.682243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.865561 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.001 local terms energy: -163.535963 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -590.095145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.095145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454495 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -165.381 Base-Backbone interact. energy: 0.931 local terms energy: -158.501172 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -587.968816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.163417 (E_RNA) where: Base-Base interactions energy: -429.587 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.001 local terms energy: -158.575556 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -579.195521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604140 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.001 local terms energy: -160.350863 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -47.134 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -561.129211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.129211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.676786 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.001 local terms energy: -148.942734 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -562.010084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301342 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.005 local terms energy: -143.763359 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -538.119571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.165047 (E_RNA) where: Base-Base interactions energy: -398.309 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.009 local terms energy: -140.847340 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -46.726 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -551.801471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.801471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.239835 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.293 local terms energy: -141.991617 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -530.009959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.758828 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.012 local terms energy: -145.303630 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -46.005 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: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -534.469801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.469801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799656 (E_RNA) where: Base-Base interactions energy: -405.758 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.003 local terms energy: -129.038324 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -617.186515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.186515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.526487 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.239 local terms energy: -175.423144 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -53.266 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -585.287110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828458 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.240 local terms energy: -159.637401 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -51.078 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -591.121044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483660 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.002 local terms energy: -156.981616 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.932 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -586.102794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.362658 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.001 local terms energy: -154.577731 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -48.548 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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -563.500495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.500495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.047312 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.001 local terms energy: -147.574397 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -548.496241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.368110 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.164 local terms energy: -150.040613 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -45.055 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -552.577767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.577767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.928923 (E_RNA) where: Base-Base interactions energy: -407.281 where: short stacking energy: -156.294 Base-Backbone interact. energy: 0.440 local terms energy: -146.163212 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -523.259328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.259328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.676284 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.042 local terms energy: -133.220136 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -541.466690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.466690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.891094 (E_RNA) where: Base-Base interactions energy: -395.525 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.017 local terms energy: -146.349156 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.319 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -520.863393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.863393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.161288 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.005 local terms energy: -129.967915 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -43.588 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -599.634619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814554 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.002 local terms energy: -171.274756 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -585.716307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114702 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.009 local terms energy: -169.005151 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -583.666560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.666560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899892 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.009 local terms energy: -155.056769 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -577.917830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232803 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.001 local terms energy: -156.064960 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -562.701283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841545 (E_RNA) where: Base-Base interactions energy: -423.398 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.001 local terms energy: -139.587458 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -560.507525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.507525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792139 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.221 local terms energy: -152.159972 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -550.498451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.498451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.219116 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.230 local terms energy: -147.274524 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -550.244988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.244988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.612914 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.000 local terms energy: -140.324843 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -533.233179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.233179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.812671 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.073 local terms energy: -141.475863 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -45.976 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -527.137513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.417451 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.001 local terms energy: -130.551380 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -597.881550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079020 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.009 local terms energy: -163.075024 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.330 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: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -601.786212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.786212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.004415 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.001 local terms energy: -171.822536 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -587.980743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.980743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.194855 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.002 local terms energy: -154.718201 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -579.466484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.704377 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.001 local terms energy: -153.719209 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -568.460944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.460944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.886923 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.015 local terms energy: -145.198309 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.922 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -559.729904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.729904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719231 (E_RNA) where: Base-Base interactions energy: -402.264 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.283 local terms energy: -158.254063 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.989 (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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -557.409570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.686207 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.005 local terms energy: -154.979684 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.848 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -552.626038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.626038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.120067 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.011 local terms energy: -141.847650 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -518.462544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.462544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.886907 (E_RNA) where: Base-Base interactions energy: -388.279 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.196 local terms energy: -130.411641 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -46.696 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -514.899411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.899411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.336946 (E_RNA) where: Base-Base interactions energy: -389.515 where: short stacking energy: -146.386 Base-Backbone interact. energy: -0.013 local terms energy: -125.808446 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.851 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -599.286137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.286137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.328249 (E_RNA) where: Base-Base interactions energy: -441.037 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.002 local terms energy: -158.289089 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.264 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -591.264232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.264232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628923 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.001 local terms energy: -156.637765 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -582.571693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.904514 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.445 local terms energy: -162.689671 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -576.329408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.329408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698002 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.001 local terms energy: -163.278882 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -48.149 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -563.334227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594010 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.001 local terms energy: -146.956302 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -561.356813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.356813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.810578 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.006 local terms energy: -147.708901 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -551.845899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.233344 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.076 local terms energy: -144.404422 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.719 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -547.357846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886124 (E_RNA) where: Base-Base interactions energy: -408.968 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.003 local terms energy: -139.914661 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -526.282463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.282463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.713692 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.004 local terms energy: -137.173330 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -44.862 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -508.510817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.510817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.620899 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.056 local terms energy: -130.437942 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -602.843594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.843594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.035281 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.000 local terms energy: -166.549337 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.909 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -589.385240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.625441 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.003 local terms energy: -166.421375 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 1.240 (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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -579.797804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.797804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015047 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -153.686698 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -587.485215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176229 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.002 local terms energy: -159.406054 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -573.210229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.331732 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.006 local terms energy: -156.957873 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -563.182247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049417 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.016 local terms energy: -150.010270 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.883 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: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -546.388469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.388469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975965 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.365 local terms energy: -145.748413 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -49.307 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -557.283748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.443002 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.019 local terms energy: -139.048126 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -528.835036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.835036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.255093 (E_RNA) where: Base-Base interactions energy: -398.829 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.015 local terms energy: -130.411179 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -524.252301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.252301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237327 (E_RNA) where: Base-Base interactions energy: -395.664 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.254 local terms energy: -129.658488 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -611.686491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.686491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.968790 (E_RNA) where: Base-Base interactions energy: -445.544 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.004 local terms energy: -166.421498 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -590.792310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188837 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.240 local terms energy: -156.966853 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -580.449663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.449663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.010535 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.004 local terms energy: -160.370820 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -574.766115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.766115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860644 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.001 local terms energy: -154.123488 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -573.685804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.874926 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.002 local terms energy: -160.723467 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -558.313936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.849983 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.043 local terms energy: -151.340985 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -558.721974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089821 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.004 local terms energy: -142.560180 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -538.460913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.460913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.323571 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.320 local terms energy: -131.774221 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.282 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: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -531.455364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.455364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.393079 (E_RNA) where: Base-Base interactions energy: -389.701 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.011 local terms energy: -142.681379 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -527.173476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.173476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697759 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.056 local terms energy: -135.083622 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -605.476015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580106 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.000 local terms energy: -168.463807 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -593.374459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.392435 (E_RNA) where: Base-Base interactions energy: -433.053 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.534 local terms energy: -159.805747 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.836 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -584.722831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.722831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361039 (E_RNA) where: Base-Base interactions energy: -421.615 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.001 local terms energy: -163.744436 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -580.814939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036209 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.044 local terms energy: -153.606959 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -557.234438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457057 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.022 local terms energy: -140.748207 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -556.463282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.463282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621133 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.001 local terms energy: -140.651728 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -554.531034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.531034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.738988 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.013 local terms energy: -139.711667 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -552.290750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.290750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797954 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.001 local terms energy: -143.204472 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -538.694183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.694183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.051809 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.031 local terms energy: -141.362622 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -533.954110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.954110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.035871 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.025 local terms energy: -145.300520 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 3.082 (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: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -600.694059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.694059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.020403 (E_RNA) where: Base-Base interactions energy: -438.900 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.001 local terms energy: -162.119191 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -597.898393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.898393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988486 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.001 local terms energy: -160.880270 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.350 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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -584.132662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.132662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.360047 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.043 local terms energy: -157.077215 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.068 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: 387 Temperature: 1.050000 Total energy: -580.411838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.843438 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.001 local terms energy: -160.805396 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -545.078554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444505 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.046 local terms energy: -138.384735 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -562.596993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.883884 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.002 local terms energy: -147.697557 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.538 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -547.655438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.655438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.057613 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.497 local terms energy: -144.269709 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -49.328 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: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -545.805729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475638 (E_RNA) where: Base-Base interactions energy: -406.316 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.002 local terms energy: -140.157792 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -548.112571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.112571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748844 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.001 local terms energy: -141.020745 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -542.577326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.577326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.314235 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.583 local terms energy: -146.055681 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.707 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: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -599.788914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.788914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.197480 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.216 local terms energy: -162.429626 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -589.353591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.485600 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.042 local terms energy: -150.939966 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.183 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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -589.606247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.606247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831732 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.211 local terms energy: -157.848547 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -577.360126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.360126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.861334 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -154.601 Base-Backbone interact. energy: -0.003 local terms energy: -167.979328 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -47.924 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -559.487733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.487733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108072 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.001 local terms energy: -148.213001 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -560.650406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.650406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845770 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.000 local terms energy: -144.138336 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -46.875 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -548.565963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.784750 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.073 local terms energy: -150.345311 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -544.680154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.680154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260690 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.125 local terms energy: -144.077825 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -532.450888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.450888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.266489 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -148.340 Base-Backbone interact. energy: -0.159 local terms energy: -143.139117 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -531.832794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.832794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.260251 (E_RNA) where: Base-Base interactions energy: -397.429 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.001 local terms energy: -139.684450 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -592.731695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.731695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277507 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.242 local terms energy: -161.257288 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.674 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -596.156635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254382 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.000 local terms energy: -155.752664 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -586.003703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187925 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.007 local terms energy: -158.702223 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -584.242842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.583614 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.125 local terms energy: -158.400249 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -573.285957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.740663 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.575 local terms energy: -149.050863 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -576.442206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.658084 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.001 local terms energy: -152.672879 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.157 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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -554.164054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.164054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.642064 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.596 local terms energy: -139.178767 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -536.435340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.435340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.318409 (E_RNA) where: Base-Base interactions energy: -390.307 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.005 local terms energy: -147.081564 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -530.276038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.800128 (E_RNA) where: Base-Base interactions energy: -388.195 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.026 local terms energy: -142.579289 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -534.058915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.058915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.433069 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.024 local terms energy: -135.627917 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -606.417352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894680 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.575 local terms energy: -168.000119 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -587.593753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937328 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.042 local terms energy: -144.709895 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.957 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -586.292573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.935914 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.083 local terms energy: -159.402722 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.022 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: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -574.670829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.670829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063158 (E_RNA) where: Base-Base interactions energy: -420.264 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.004 local terms energy: -154.795692 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -566.830425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481052 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.006 local terms energy: -146.883760 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -549.267316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775394 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.180 local terms energy: -146.153286 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -46.340 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -565.890447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562907 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.005 local terms energy: -150.466817 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -533.683533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.683533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.184973 (E_RNA) where: Base-Base interactions energy: -399.261 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.129 local terms energy: -134.795499 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.576 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: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -535.407104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.407104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.256496 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.012 local terms energy: -149.305082 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -527.342894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.342894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.843425 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.007 local terms energy: -141.271034 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -45.340 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -602.987357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.987357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.154890 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.002 local terms energy: -168.607818 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -51.775 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -589.321454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.321454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831267 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.002 local terms energy: -169.914991 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -584.663515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.663515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963443 (E_RNA) where: Base-Base interactions energy: -426.773 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.001 local terms energy: -158.189780 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.892 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: 391 Temperature: 1.050000 Total energy: -576.680728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187150 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.000 local terms energy: -154.798510 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -577.112777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.949103 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.002 local terms energy: -159.113962 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.044 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: 391 Temperature: 1.150000 Total energy: -563.463450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.463450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.760712 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -150.047 Base-Backbone interact. energy: 0.389 local terms energy: -151.365820 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -550.496847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.337911 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.011 local terms energy: -143.029033 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -46.229 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -545.146582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.146582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.639451 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -161.123 Base-Backbone interact. energy: 0.902 local terms energy: -128.737151 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -535.177392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.177392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.883024 (E_RNA) where: Base-Base interactions energy: -399.991 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.199 local terms energy: -136.091302 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -542.459582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.459582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713865 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.280 local terms energy: -143.537990 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -594.827363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.827363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.031443 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.003 local terms energy: -164.484603 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -51.095 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -591.666889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.666889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992370 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.006 local terms energy: -155.542123 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -50.056 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -583.831555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306696 (E_RNA) where: Base-Base interactions energy: -416.318 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.149 local terms energy: -167.839269 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -52.235 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: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -569.669488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756936 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.004 local terms energy: -147.362282 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -563.119568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.119568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.486820 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.035 local terms energy: -147.034789 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -569.611743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.991682 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.048 local terms energy: -153.788244 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -47.586 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -554.738288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.738288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.452439 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.001 local terms energy: -143.798129 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -549.671131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.671131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231031 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.007 local terms energy: -146.044804 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -46.318 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -545.321635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914617 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.003 local terms energy: -136.853410 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.500 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -519.942321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.942321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.505731 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.005 local terms energy: -126.739944 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -598.801762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.801762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.916963 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.576 local terms energy: -158.585906 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -48.956 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: 393 Temperature: 0.950000 Total energy: -594.726299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.296819 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.003 local terms energy: -166.814700 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -595.125611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.212497 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.001 local terms energy: -159.052844 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -577.478826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.478826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456237 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.013 local terms energy: -151.449027 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -571.033297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.033297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276669 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.021 local terms energy: -145.285153 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -559.148023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.148023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.899977 (E_RNA) where: Base-Base interactions energy: -409.569 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.001 local terms energy: -150.330553 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -560.299159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.748763 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.014 local terms energy: -148.531909 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.362 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -548.612987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.277871 (E_RNA) where: Base-Base interactions energy: -400.538 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.284 local terms energy: -148.455573 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.962 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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -533.818248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.818248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.237329 (E_RNA) where: Base-Base interactions energy: -401.916 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.046 local terms energy: -132.275768 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -512.615000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.615000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.474676 (E_RNA) where: Base-Base interactions energy: -373.359 where: short stacking energy: -139.926 Base-Backbone interact. energy: -0.001 local terms energy: -140.114896 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -594.986188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.986188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254017 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.002 local terms energy: -159.567736 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -585.602450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703485 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -158.503365 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.574 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: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -590.762373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123495 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.001 local terms energy: -169.049821 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -575.020610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.020610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.354713 (E_RNA) where: Base-Base interactions energy: -419.452 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.008 local terms energy: -158.382057 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -563.700576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.047435 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.002 local terms energy: -141.106517 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -576.036732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.266342 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.172 local terms energy: -156.869838 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -51.271 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -549.473429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.473429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466369 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.008 local terms energy: -138.943331 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -48.776 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: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -558.162259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.507130 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -150.755 Base-Backbone interact. energy: 1.401 local terms energy: -152.259467 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.556 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: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -521.226727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.226727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.363892 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.240 local terms energy: -124.880808 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -46.562 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: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -519.383727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.383727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.808680 (E_RNA) where: Base-Base interactions energy: -389.994 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.286 local terms energy: -129.529420 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -598.339543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.339543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.645847 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.004 local terms energy: -163.942467 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -594.305320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439069 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.001 local terms energy: -173.654852 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -49.934 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: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -578.785390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.012782 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.003 local terms energy: -151.439479 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -48.823 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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -574.338121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032305 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.002 local terms energy: -153.643771 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -46.020 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: 395 Temperature: 1.100000 Total energy: -575.134006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.134006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.469139 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.001 local terms energy: -155.755464 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -577.665099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327093 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.001 local terms energy: -162.944881 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -561.827010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386814 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.001 local terms energy: -150.284867 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -536.931125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.931125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.425576 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.160 local terms energy: -143.016647 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -546.969339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.226901 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.002 local terms energy: -141.848735 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -526.246430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.246430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.954701 (E_RNA) where: Base-Base interactions energy: -395.015 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.012 local terms energy: -131.927888 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -46.185 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: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -596.538765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.538765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717217 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.050 local terms energy: -166.019133 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -48.715 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: 396 Temperature: 0.950000 Total energy: -592.837641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018653 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.007 local terms energy: -157.576939 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -52.253 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -579.251709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.561148 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.009 local terms energy: -153.538739 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -577.881010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.881010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.151587 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.172 local terms energy: -156.597134 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.265 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -571.730990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904505 (E_RNA) where: Base-Base interactions energy: -416.268 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.042 local terms energy: -155.594839 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.208 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -554.474413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.474413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.117695 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.004 local terms energy: -147.246509 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -562.337379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.337379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731066 (E_RNA) where: Base-Base interactions energy: -418.253 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.009 local terms energy: -144.469011 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.794 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -535.089306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.089306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.902970 (E_RNA) where: Base-Base interactions energy: -400.320 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.004 local terms energy: -135.579449 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -47.466 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: 396 Temperature: 1.300000 Total energy: -556.968183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.968183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.181849 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.008 local terms energy: -146.081326 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -511.829624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.829624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.156410 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.044 local terms energy: -124.265832 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -43.271 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: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -604.637763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.637763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100111 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.004 local terms energy: -170.924279 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.834 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: 397 Temperature: 0.950000 Total energy: -596.450371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.450371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693567 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.002 local terms energy: -173.425461 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -50.764 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -590.078446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.078446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514840 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.000 local terms energy: -163.110881 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -49.847 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: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -586.599436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847072 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.000 local terms energy: -163.468914 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -561.037216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.692164 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.158 local terms energy: -153.377263 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.657 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: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -563.097443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379079 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.016 local terms energy: -149.800003 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -560.993276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.993276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198535 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.014 local terms energy: -147.365594 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -551.280722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.280722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489171 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.019 local terms energy: -137.547297 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -530.009279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.815893 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.109 local terms energy: -134.902400 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -46.857 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -511.243500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.243500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.859790 (E_RNA) where: Base-Base interactions energy: -386.250 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.003 local terms energy: -125.606996 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -599.421023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.421023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.704692 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.001 local terms energy: -165.060543 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -593.919107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.919107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200438 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.050 local terms energy: -171.383195 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -584.479055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894109 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.001 local terms energy: -162.098076 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -576.226819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.226819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.546571 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.001 local terms energy: -154.054180 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -48.389 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: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -574.347625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016402 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.039 local terms energy: -143.973323 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -47.588 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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -565.629372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.629372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.750643 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.006 local terms energy: -151.508816 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -546.747059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.747059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.413298 (E_RNA) where: Base-Base interactions energy: -412.090 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.131 local terms energy: -135.796558 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -552.113679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.113679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494584 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.001 local terms energy: -148.729880 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -517.791164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.791164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.077723 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.156 local terms energy: -137.902149 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -42.440 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -522.404320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.404320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.904286 (E_RNA) where: Base-Base interactions energy: -390.321 where: short stacking energy: -138.474 Base-Backbone interact. energy: -0.131 local terms energy: -132.452908 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -46.804 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: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -593.120697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.282010 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -160.129194 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -51.260 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: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -585.866552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.049843 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.006 local terms energy: -163.318113 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -49.363 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: 399 Temperature: 1.000000 Total energy: -577.942302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.962199 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.378 local terms energy: -150.876448 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -48.839 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: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -576.801668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028802 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.000 local terms energy: -153.507585 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -51.926 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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -573.756716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.865211 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.002 local terms energy: -159.195614 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -561.399661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.399661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.690319 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.004 local terms energy: -143.924418 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -555.396530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833425 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.001 local terms energy: -146.762740 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -548.276274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.469913 (E_RNA) where: Base-Base interactions energy: -395.904 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.082 local terms energy: -152.690547 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -520.981459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.208424 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.001 local terms energy: -124.619920 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -543.068445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.068445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.565800 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.006 local terms energy: -137.154017 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -604.049730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466524 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.662901 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.448 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: 400 Temperature: 0.950000 Total energy: -595.876411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.876411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.949236 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.050 local terms energy: -168.622375 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -581.232632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706019 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.045 local terms energy: -158.560337 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -582.234662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.234662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741867 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.008 local terms energy: -149.676863 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -570.340561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.340561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535347 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.047 local terms energy: -147.164411 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -49.872 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: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -562.425799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.622127 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.005 local terms energy: -149.952811 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.023 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -563.347086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.773309 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.179 local terms energy: -146.951320 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -544.999615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.999615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.169344 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -151.063 Base-Backbone interact. energy: -0.649 local terms energy: -141.193183 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -542.321810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.751662 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -150.209 Base-Backbone interact. energy: -0.009 local terms energy: -142.604387 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -47.265 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -518.217264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.482438 (E_RNA) where: Base-Base interactions energy: -385.689 where: short stacking energy: -147.126 Base-Backbone interact. energy: -0.001 local terms energy: -133.792703 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -44.412 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: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -598.203246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425067 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.006 local terms energy: -170.812948 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -52.255 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -592.670296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860302 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.214 local terms energy: -155.581480 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -587.926043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.926043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413618 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.016 local terms energy: -163.009248 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -572.830451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.830451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.966470 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.012 local terms energy: -147.543056 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.418 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -566.512133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.753332 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.001 local terms energy: -146.842787 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -47.198 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -556.377777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.377777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532552 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.002 local terms energy: -143.276679 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -45.706 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: 401 Temperature: 1.200000 Total energy: -557.809008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.809008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.329277 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.005 local terms energy: -146.103724 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -547.247439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.247439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.501517 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.004 local terms energy: -136.710569 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -541.542903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.542903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.768102 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.297 local terms energy: -141.631190 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -508.990726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.990726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.630524 (E_RNA) where: Base-Base interactions energy: -381.641 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.007 local terms energy: -127.981717 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -592.425614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.425614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.719563 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.003 local terms energy: -160.733914 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -48.279 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -587.285824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.285824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635310 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.012 local terms energy: -167.688256 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -48.822 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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -576.816088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.816088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.182822 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.012 local terms energy: -157.558296 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -577.477874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910965 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.403 local terms energy: -151.174945 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.065 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: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -566.257323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.644929 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.041 local terms energy: -156.060834 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -569.103627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.249783 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -156.687 Base-Backbone interact. energy: -0.590 local terms energy: -149.227553 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -552.750812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.750812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.383461 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.002 local terms energy: -145.921996 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -542.894107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.894107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.490125 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.004 local terms energy: -141.268776 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -529.875339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.875339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.518992 (E_RNA) where: Base-Base interactions energy: -399.399 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.002 local terms energy: -131.118512 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -47.245 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -532.682672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.682672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.315235 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.243 local terms energy: -140.503819 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -593.228143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429694 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.006 local terms energy: -169.417036 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -51.267 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -602.472964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.472964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581557 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -165.137060 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -578.655051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.655051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918661 (E_RNA) where: Base-Base interactions energy: -423.537 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.292 local terms energy: -155.089645 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.231 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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -581.747788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680749 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.001 local terms energy: -164.542968 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -573.008336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.008336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.647809 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.492 local terms energy: -150.674808 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -51.237 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: 403 Temperature: 1.150000 Total energy: -571.348585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.889343 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.333 local terms energy: -148.649955 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -555.834499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.711873 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.011 local terms energy: -154.141075 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.165 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -547.732563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.732563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.269058 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.001 local terms energy: -142.298971 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -48.566 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -527.312214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.035867 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.002 local terms energy: -131.339852 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -543.939933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.939933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296940 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.236 local terms energy: -146.454424 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -602.031137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.031137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.151901 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.126 local terms energy: -167.350908 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -588.220029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523244 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.001 local terms energy: -160.575055 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -581.585744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782828 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.002 local terms energy: -154.516727 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -573.653452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.882119 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.001 local terms energy: -155.195216 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -575.340702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.340702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.588444 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.636 local terms energy: -151.673138 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -567.399312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.399312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788047 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.043 local terms energy: -154.252864 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.679 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -560.124217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792136 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.001 local terms energy: -144.757691 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -552.224312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678793 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.001 local terms energy: -148.501348 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.731 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: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -548.847120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.847120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484065 (E_RNA) where: Base-Base interactions energy: -403.523 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.001 local terms energy: -146.116049 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -528.505686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.505686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158281 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.164 local terms energy: -139.929160 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -597.160652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.160652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303939 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.289 local terms energy: -158.419017 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -48.028 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -588.577663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.896659 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.003 local terms energy: -162.538477 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -585.241015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484133 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.157 local terms energy: -161.149048 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -573.879755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.879755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117441 (E_RNA) where: Base-Base interactions energy: -429.162 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.015 local terms energy: -144.940090 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -570.929232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.126524 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.003 local terms energy: -147.956273 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -49.660 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -564.790430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.823459 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.075 local terms energy: -146.781715 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -554.921016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616680 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -159.209 Base-Backbone interact. energy: 2.612 local terms energy: -147.458379 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -557.211923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.211923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865695 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.157 local terms energy: -148.255414 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -538.413678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.413678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.810725 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -154.588 Base-Backbone interact. energy: 1.403 local terms energy: -140.593838 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -548.860707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677524 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.366 local terms energy: -146.808369 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -44.892 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: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -598.806062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.806062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054240 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.003 local terms energy: -166.422039 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -591.630222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110454 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.002 local terms energy: -158.918334 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.416 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -584.206930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.206930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.330730 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.002 local terms energy: -155.646784 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -51.461 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: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -585.642190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919905 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.002 local terms energy: -160.082825 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -576.549995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074820 (E_RNA) where: Base-Base interactions energy: -421.468 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.000 local terms energy: -155.606560 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.997 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -585.556302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838710 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.212 local terms energy: -152.701879 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -562.236107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.631491 (E_RNA) where: Base-Base interactions energy: -408.256 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.001 local terms energy: -154.375121 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -546.440259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871233 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.013 local terms energy: -141.980968 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -557.618229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079151 (E_RNA) where: Base-Base interactions energy: -411.387 where: short stacking energy: -156.305 Base-Backbone interact. energy: 0.008 local terms energy: -147.782453 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -535.055401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.055401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.627169 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.004 local terms energy: -133.775677 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -598.913540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.913540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.365083 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.002 local terms energy: -160.885905 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -52.346 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: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.661195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081769 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.005 local terms energy: -164.339238 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -594.668660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084201 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.001 local terms energy: -160.476308 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -581.804372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.804372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024516 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.048 local terms energy: -157.449835 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -574.959183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.959183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760122 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.000 local terms energy: -156.491496 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.246 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: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -562.491298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926721 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.001 local terms energy: -144.090460 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -576.839044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317806 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.001 local terms energy: -149.564254 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.927 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: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -545.909553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.909553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.137986 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.160 local terms energy: -130.984718 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -47.839 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -546.682867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.682867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364484 (E_RNA) where: Base-Base interactions energy: -399.755 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.043 local terms energy: -147.565954 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.059 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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -544.735159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.128723 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.002 local terms energy: -134.342275 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -597.548209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.548209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.015037 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.004 local terms energy: -167.578176 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -594.462878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.462878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636056 (E_RNA) where: Base-Base interactions energy: -438.532 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.001 local terms energy: -156.164936 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -581.714656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.714656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917066 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.001 local terms energy: -155.821745 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -580.265078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511561 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.001 local terms energy: -152.053195 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.737 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -575.388323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.388323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.657013 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.006 local terms energy: -153.577755 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -569.206582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.206582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538574 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.008 local terms energy: -139.782960 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -48.232 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: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -546.603787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.038568 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.079 local terms energy: -146.007428 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -546.826976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.826976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.483595 (E_RNA) where: Base-Base interactions energy: -405.729 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.001 local terms energy: -141.753889 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -44.416 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -548.612903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.784288 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.292 local terms energy: -150.045058 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -530.903016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.903016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.329932 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.042 local terms energy: -134.151012 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -601.525936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.006469 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.290 local terms energy: -164.937762 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -588.755981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.577402 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.005 local terms energy: -159.247007 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -589.726986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.726986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.806376 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.283 local terms energy: -159.781735 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -572.697945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.697945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229173 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.159 local terms energy: -144.748818 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -572.804193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.804193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.003053 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.000 local terms energy: -156.826300 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -568.179288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.623333 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.002 local terms energy: -146.732799 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.432 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -561.494770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071234 (E_RNA) where: Base-Base interactions energy: -418.464 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.012 local terms energy: -143.595719 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -49.178 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -556.320709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.320709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.930792 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.172 local terms energy: -140.426255 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -47.649 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: 409 Temperature: 1.300000 Total energy: -541.320632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.494455 (E_RNA) where: Base-Base interactions energy: -404.172 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.023 local terms energy: -137.299628 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -49.289 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -532.813110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.441355 (E_RNA) where: Base-Base interactions energy: -403.122 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.002 local terms energy: -130.318259 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -48.569 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: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -597.792098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.792098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.956129 (E_RNA) where: Base-Base interactions energy: -429.611 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.000 local terms energy: -168.441822 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -587.957657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.957657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105225 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.001 local terms energy: -161.267829 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -584.381271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761302 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.001 local terms energy: -158.885702 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.818 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -573.452676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.452676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179702 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.293 local terms energy: -151.921235 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -573.569474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.569474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.935756 (E_RNA) where: Base-Base interactions energy: -415.268 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.519 local terms energy: -158.148825 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -568.075028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.075028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963402 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.123 local terms energy: -150.194052 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -542.827860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.595127 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.053 local terms energy: -141.182440 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.155 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: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -562.871032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.871032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.006588 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.002 local terms energy: -142.571375 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -528.390420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.390420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.733649 (E_RNA) where: Base-Base interactions energy: -390.975 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.555 local terms energy: -137.203182 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -525.498894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.498894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442963 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.008 local terms energy: -135.251318 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -44.520 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: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -607.318982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.318982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.519157 (E_RNA) where: Base-Base interactions energy: -440.966 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.124 local terms energy: -166.429133 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -51.964 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -600.715059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.977933 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.043 local terms energy: -174.564176 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -49.959 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -582.322845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.322845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534662 (E_RNA) where: Base-Base interactions energy: -423.980 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.042 local terms energy: -158.513009 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.518 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -579.943783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.943783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290029 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.631 local terms energy: -158.796191 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -581.090357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.090357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770601 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.331 local terms energy: -150.900806 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -565.638310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042389 (E_RNA) where: Base-Base interactions energy: -406.825 where: short stacking energy: -157.375 Base-Backbone interact. energy: 0.268 local terms energy: -159.485373 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -563.674452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925002 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.212 local terms energy: -151.256512 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -551.231863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577889 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.240 local terms energy: -131.091864 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -46.977 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -549.782286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.782286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104274 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.000 local terms energy: -142.087819 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -521.739182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.739182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.787265 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.181 local terms energy: -130.986735 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -599.245446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.467751 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.001 local terms energy: -168.477530 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -595.592166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976863 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.000 local terms energy: -155.332063 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.963 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -582.799284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122898 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.000 local terms energy: -156.326584 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.302 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -578.698267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415414 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.365 local terms energy: -154.151900 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.208 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: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -567.549917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.549917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906886 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.044 local terms energy: -150.387556 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.617 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -568.760853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.760853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804726 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.001 local terms energy: -148.285117 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -556.869548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547386 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.001 local terms energy: -138.175138 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.184 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -564.360964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.360964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.733439 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.002 local terms energy: -152.405467 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -543.766438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.766438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423856 (E_RNA) where: Base-Base interactions energy: -401.066 where: short stacking energy: -150.563 Base-Backbone interact. energy: -0.614 local terms energy: -142.743560 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -47.468 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -533.422147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.422147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.630734 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.000 local terms energy: -136.489197 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -46.210 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -602.367135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.367135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537798 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.007 local terms energy: -169.925021 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -52.326 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: 413 Temperature: 0.950000 Total energy: -599.313414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.521642 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -157.063164 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -599.558704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.558704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003081 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.003 local terms energy: -165.593941 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -588.474691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.474691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.925858 (E_RNA) where: Base-Base interactions energy: -417.953 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.217 local terms energy: -170.755159 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -576.675710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029772 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.007 local terms energy: -162.221756 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -562.271327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.271327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.809463 (E_RNA) where: Base-Base interactions energy: -415.655 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.637 local terms energy: -146.517829 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -566.807564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.807564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138754 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.283 local terms energy: -150.985253 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -555.536682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.536682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.325800 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.005 local terms energy: -142.770385 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -538.278477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.278477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425867 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.243 local terms energy: -136.460121 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -48.556 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -544.846958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.730069 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.001 local terms energy: -152.076122 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -48.039 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -600.115622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.445333 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.003 local terms energy: -164.939479 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -51.336 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -594.705788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.705788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.921917 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.002 local terms energy: -163.493718 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -588.870679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116350 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.002 local terms energy: -164.493227 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -579.761704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.761704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398478 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.002 local terms energy: -161.845610 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -568.985781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644383 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.045 local terms energy: -150.793849 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -555.636992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.636992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.793739 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.005 local terms energy: -141.508479 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -572.558154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971584 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.042 local terms energy: -153.157554 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -551.515465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.515465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871178 (E_RNA) where: Base-Base interactions energy: -404.030 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.036 local terms energy: -148.802401 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -531.722535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.074500 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -144.839 Base-Backbone interact. energy: -0.015 local terms energy: -134.467856 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -47.633 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -527.539181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.539181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.130126 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.011 local terms energy: -141.933971 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -598.798890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.798890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.931846 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.000 local terms energy: -167.134549 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -52.726 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -606.640586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.640586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.743293 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.157 local terms energy: -172.053140 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -586.328068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.328068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535561 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.010 local terms energy: -163.790257 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -573.852256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235746 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.008 local terms energy: -154.615629 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -48.792 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -577.459018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983988 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.000 local terms energy: -158.445623 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.386 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: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -568.338263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.338263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.686106 (E_RNA) where: Base-Base interactions energy: -416.518 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.004 local terms energy: -152.639382 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -549.756293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.261420 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.002 local terms energy: -138.704679 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -524.694151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.472611 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.043 local terms energy: -134.650631 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -543.056142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.527900 (E_RNA) where: Base-Base interactions energy: -393.620 where: short stacking energy: -147.824 Base-Backbone interact. energy: -0.006 local terms energy: -149.902406 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -49.688 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -519.670654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.670654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.541890 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.417 local terms energy: -128.724323 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -46.348 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -597.565960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668007 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.239 local terms energy: -157.245099 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -588.739902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.739902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.216464 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.001 local terms energy: -162.135744 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -50.972 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -583.623337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.858562 (E_RNA) where: Base-Base interactions energy: -434.074 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.412 local terms energy: -149.372437 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.348 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -574.572150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840197 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.000 local terms energy: -163.627405 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -576.892149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.282360 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.003 local terms energy: -157.571509 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -47.192 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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -569.885236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.554598 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.281 local terms energy: -150.067682 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.717 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -546.232839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.232839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692845 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.043 local terms energy: -132.903718 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -545.830496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342243 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.097 local terms energy: -139.378332 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -48.540 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -542.350202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.201476 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.044 local terms energy: -135.730159 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -536.885100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.885100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.280642 (E_RNA) where: Base-Base interactions energy: -394.906 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.024 local terms energy: -142.350413 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -594.115559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365763 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.130 local terms energy: -156.489397 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -590.477036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.477036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901703 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.123 local terms energy: -159.666619 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.898 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: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -579.377780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.629796 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.000 local terms energy: -160.153870 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -576.092257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.320657 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.523 local terms energy: -153.213027 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -570.960826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222665 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.001 local terms energy: -149.061376 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -560.778897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.944114 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.436 local terms energy: -150.831226 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -554.955423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220891 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.003 local terms energy: -151.361116 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -545.827246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.827246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437879 (E_RNA) where: Base-Base interactions energy: -392.152 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.296 local terms energy: -153.989489 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -46.884 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: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -544.410801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.578575 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.002 local terms energy: -142.149659 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -531.823108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.823108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.131734 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.729 local terms energy: -136.392578 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -48.044 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -599.415988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.697710 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.290 local terms energy: -162.495293 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -51.085 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -594.685150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.981164 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.001 local terms energy: -169.014914 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -576.549929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772436 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.135 local terms energy: -155.907666 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -579.698893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.698893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075141 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.002 local terms energy: -160.517706 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -49.894 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -576.875302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.875302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368837 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.001 local terms energy: -162.235978 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -559.087758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.833348 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.001 local terms energy: -153.452541 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -46.471 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -557.654426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144680 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.005 local terms energy: -149.835754 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -550.096842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.096842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.778276 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.299 local terms energy: -135.974464 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -51.007 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: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -543.251891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.251891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862303 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.001 local terms energy: -142.105942 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -539.530122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.530122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.085939 (E_RNA) where: Base-Base interactions energy: -400.811 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.001 local terms energy: -139.394095 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -593.258288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483866 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.296 local terms energy: -156.535634 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.751 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -598.640064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972715 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.001 local terms energy: -166.122782 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -578.350509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665764 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.001 local terms energy: -154.780812 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -579.843479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.843479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.868490 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.239 local terms energy: -159.045000 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -587.109648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.405702 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.001 local terms energy: -156.727301 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.756 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -559.901938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.208572 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.698 local terms energy: -143.965935 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -549.449563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.449563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733802 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.002 local terms energy: -141.566220 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -552.026718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.026718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.542011 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.157 local terms energy: -141.263811 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -534.040446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.040446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.023384 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.018 local terms energy: -146.986133 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -537.621116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.621116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.907979 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -144.350 Base-Backbone interact. energy: -0.004 local terms energy: -139.012881 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -596.389248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.500472 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.007 local terms energy: -164.172357 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -52.823 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -591.597965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.597965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790901 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.002 local terms energy: -159.307472 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -581.104974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.104974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602274 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -160.260 Base-Backbone interact. energy: -1.000 local terms energy: -161.006600 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -48.366 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -566.664625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.664625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977223 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.003 local terms energy: -148.781991 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -573.135748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.498405 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.041 local terms energy: -153.603477 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -560.896542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.683298 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.001 local terms energy: -150.964438 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -555.917134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.917134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489930 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.004 local terms energy: -143.618200 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -550.388326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.388326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.554769 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.035 local terms energy: -148.953203 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -545.064613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.064613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.319223 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.368 local terms energy: -137.718315 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -544.094290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.094290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.545099 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.004 local terms energy: -126.144617 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -603.998784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.998784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094385 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.000 local terms energy: -163.862727 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -599.902867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290058 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.000 local terms energy: -170.437920 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -588.290476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.290476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.761837 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.294 local terms energy: -162.165294 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -573.517560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.517560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.763699 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.011 local terms energy: -149.136375 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.673 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -567.272836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.272836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839576 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.074 local terms energy: -146.780544 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -566.935831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.935831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.152832 (E_RNA) where: Base-Base interactions energy: -414.246 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.002 local terms energy: -152.904895 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.419 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -560.418742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.418742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.884602 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.283 local terms energy: -151.179400 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -540.712524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.712524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140181 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.007 local terms energy: -137.671252 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.290 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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -543.615064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.615064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964826 (E_RNA) where: Base-Base interactions energy: -402.806 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.009 local terms energy: -141.149473 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -534.782739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.782739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.276572 (E_RNA) where: Base-Base interactions energy: -401.485 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.706 local terms energy: -133.085467 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -596.221543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.221543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.727067 (E_RNA) where: Base-Base interactions energy: -433.215 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.122 local terms energy: -163.390532 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.575 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: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -593.839789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.839789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997353 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.002 local terms energy: -159.813252 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -582.527798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781191 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.000 local terms energy: -156.236850 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.253 (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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -573.094772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.219416 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.001 local terms energy: -152.922643 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -571.873738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.873738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301764 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.020 local terms energy: -147.042758 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -547.686458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.686458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.007052 (E_RNA) where: Base-Base interactions energy: -415.210 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.006 local terms energy: -132.790848 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.898 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: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -550.531122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.234343 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.632 local terms energy: -144.870796 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -548.530916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.450243 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -163.955 Base-Backbone interact. energy: 0.223 local terms energy: -131.584065 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -535.613625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.613625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.807974 (E_RNA) where: Base-Base interactions energy: -399.375 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.161 local terms energy: -136.271705 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -520.753075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.753075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.178896 (E_RNA) where: Base-Base interactions energy: -398.456 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.231 local terms energy: -122.492069 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -42.819 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -598.286934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.286934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.735996 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.000 local terms energy: -165.193083 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -51.970 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: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -594.725173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.725173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.792828 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -165.114059 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -587.647414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.647414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.795248 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.008 local terms energy: -154.306688 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -577.896602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.896602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.371397 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.005 local terms energy: -161.724108 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -570.807891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.807891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.808506 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.009 local terms energy: -147.807180 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -570.858412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133136 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.001 local terms energy: -152.469607 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -545.152275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.152275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380776 (E_RNA) where: Base-Base interactions energy: -415.516 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.001 local terms energy: -129.864034 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -48.542 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -543.953592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326382 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.016 local terms energy: -143.873665 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -47.302 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: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -548.617185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.617185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.997300 (E_RNA) where: Base-Base interactions energy: -408.673 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.174 local terms energy: -140.151034 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -51.454 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -543.766051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.766051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.307218 (E_RNA) where: Base-Base interactions energy: -410.284 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.009 local terms energy: -134.014467 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -47.871 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: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -604.602156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.602156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.820054 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.002 local terms energy: -166.597701 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.886 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: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -592.290571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695240 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.001 local terms energy: -161.306685 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.740 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -589.769850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.936020 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.006 local terms energy: -159.449117 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -578.601270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.756455 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.981052 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -566.457774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.457774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.520756 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.163 local terms energy: -151.196502 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -50.398 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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -564.894847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.894847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.292464 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.425 local terms energy: -149.367631 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -557.838874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.838874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.183478 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.014 local terms energy: -146.105920 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -45.579 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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -555.418139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.507196 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.222 local terms energy: -143.426778 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.712 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: 424 Temperature: 1.300000 Total energy: -536.584664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.584664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.155215 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.157 local terms energy: -139.248870 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -48.613 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -537.330341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.330341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.854856 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.243 local terms energy: -131.366303 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -46.984 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -597.835347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.835347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119392 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.001 local terms energy: -166.298049 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -598.098153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.098153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.394608 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.044 local terms energy: -164.004508 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -590.040489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271346 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.001 local terms energy: -158.541079 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -579.939934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723826 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.001 local terms energy: -153.341774 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -559.718064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.718064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065282 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.341 local terms energy: -144.652045 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -561.518759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.518759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950970 (E_RNA) where: Base-Base interactions energy: -414.343 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.001 local terms energy: -147.607034 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -49.171 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: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -567.266188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.266188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685395 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.001 local terms energy: -160.535721 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.453 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -552.819110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.819110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115126 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.443 local terms energy: -149.449831 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -548.630622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947396 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.125 local terms energy: -127.400558 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -537.284586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.284586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.998175 (E_RNA) where: Base-Base interactions energy: -399.845 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.002 local terms energy: -138.151606 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -600.056706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.056706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.678905 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.004 local terms energy: -163.771240 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -595.055551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.055551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359778 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.001 local terms energy: -164.124537 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -49.502 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -595.467890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606659 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.000 local terms energy: -165.690205 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -575.977107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.190758 (E_RNA) where: Base-Base interactions energy: -424.309 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.004 local terms energy: -151.878121 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -563.195197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.267405 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.008 local terms energy: -148.947291 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -571.034679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.310411 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.007 local terms energy: -151.303890 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -567.273933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.273933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.669021 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.042 local terms energy: -157.872297 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -565.679968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577917 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.776 local terms energy: -151.264758 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -47.861 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: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -541.964555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.569442 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.239 local terms energy: -150.254248 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.815 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -535.635067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.635067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.963503 (E_RNA) where: Base-Base interactions energy: -390.274 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.005 local terms energy: -145.684103 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -596.757042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.757042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318953 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.058 local terms energy: -166.901144 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -588.406700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635155 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.280 local terms energy: -150.167099 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -587.569600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.569600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814201 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.011 local terms energy: -167.103625 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -51.990 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: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -576.451344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244411 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.004 local terms energy: -152.716731 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -47.770 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: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -572.050976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.050976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.396527 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.001 local terms energy: -157.546152 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -567.457713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.457713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.650665 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.001 local terms energy: -147.644603 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -545.628848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.628848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.262934 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.026 local terms energy: -149.826193 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -552.068399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.068399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.254884 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.001 local terms energy: -143.904653 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -545.776184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.776184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.272669 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.599 local terms energy: -148.406910 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -45.321 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -538.152773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.152773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.053430 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.001 local terms energy: -130.393248 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -595.348194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.348194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603650 (E_RNA) where: Base-Base interactions energy: -434.495 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.005 local terms energy: -161.103558 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -48.305 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: 428 Temperature: 0.950000 Total energy: -588.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723051 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.023 local terms energy: -170.247631 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.591 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -587.148338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.148338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.363032 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.001 local terms energy: -161.666317 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.168 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -598.641544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949855 (E_RNA) where: Base-Base interactions energy: -438.425 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.002 local terms energy: -160.522759 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.819 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -569.871210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.871210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.071020 (E_RNA) where: Base-Base interactions energy: -415.549 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.001 local terms energy: -154.521787 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.266 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -565.283803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396804 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.154 local terms energy: -147.025365 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -559.294492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.594063 (E_RNA) where: Base-Base interactions energy: -413.206 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.211 local terms energy: -146.176958 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -551.518223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.518223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130539 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.003 local terms energy: -144.422616 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -545.465926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.874041 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.002 local terms energy: -146.861696 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -50.307 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: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -531.059790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.059790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.348778 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.282 local terms energy: -142.154453 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -602.087629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.087629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.154490 (E_RNA) where: Base-Base interactions energy: -446.063 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.005 local terms energy: -156.086661 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -594.780204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948126 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.000 local terms energy: -160.477506 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -579.247881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.247881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716267 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.043 local terms energy: -152.814367 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -579.137744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238217 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.003 local terms energy: -156.496662 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -51.016 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: 429 Temperature: 1.100000 Total energy: -575.204955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431031 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.157 local terms energy: -155.379751 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -555.354928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.871720 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.016 local terms energy: -136.265405 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -554.778325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.928794 (E_RNA) where: Base-Base interactions energy: -412.012 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.021 local terms energy: -142.895712 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -557.143147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.518554 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -148.331 Base-Backbone interact. energy: 0.253 local terms energy: -151.758840 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -541.704631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.704631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169049 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.002 local terms energy: -143.483918 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -537.478618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.478618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557078 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.632 local terms energy: -147.987846 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -595.489159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.489159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.865633 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.001 local terms energy: -158.131077 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.156 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: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -589.051972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.138318 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.001 local terms energy: -159.619555 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.537 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -587.068545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.068545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331590 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.002 local terms energy: -165.966202 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -573.034573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.724704 (E_RNA) where: Base-Base interactions energy: -414.248 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.009 local terms energy: -159.896365 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.690 (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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -572.699119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.699119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106241 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.632 local terms energy: -153.227845 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -46.375 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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -569.207684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.207684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.466410 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.077 local terms energy: -151.956166 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -551.588635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.588635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.948006 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -151.943 Base-Backbone interact. energy: 2.882 local terms energy: -147.320821 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -48.656 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -547.088833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.088833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.544085 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.589 local terms energy: -136.046391 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -47.448 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -529.529011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.529011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.787868 (E_RNA) where: Base-Base interactions energy: -403.369 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.396 local terms energy: -126.022069 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -514.277514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.277514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.764951 (E_RNA) where: Base-Base interactions energy: -392.771 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.642 local terms energy: -121.351597 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -44.713 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: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -592.604900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.604900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.763548 (E_RNA) where: Base-Base interactions energy: -431.600 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.162905 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.522 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: 431 Temperature: 0.950000 Total energy: -600.927099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.927099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.382772 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.000 local terms energy: -170.888767 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -584.069123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.674446 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.049 local terms energy: -161.836848 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.600 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: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -579.393270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.393270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.922089 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.002 local terms energy: -152.703655 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.310 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -574.798928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.798928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911322 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.001 local terms energy: -156.086874 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -49.328 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -575.774335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.774335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.053587 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.280 local terms energy: -155.236754 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -567.192332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.192332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681007 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.002 local terms energy: -150.688894 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -557.447311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.710759 (E_RNA) where: Base-Base interactions energy: -413.687 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.003 local terms energy: -144.171339 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -541.461471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.610881 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.001 local terms energy: -148.346619 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.163 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -529.951300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.951300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247652 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.001 local terms energy: -118.517642 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -601.195605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.195605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480694 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.000 local terms energy: -166.309667 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -586.434703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745571 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.122 local terms energy: -161.975806 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -587.362029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.362029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.618945 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.002 local terms energy: -158.299660 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -576.344133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577148 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.016 local terms energy: -156.394562 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -577.064200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518861 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.007 local terms energy: -152.504943 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -561.650810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.650810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093015 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.125 local terms energy: -141.183965 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -47.991 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -560.965216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515891 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.014 local terms energy: -151.206365 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -553.969656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.969656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.450738 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.010 local terms energy: -149.357641 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -536.067879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.067879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.475513 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.003 local terms energy: -138.544396 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -48.871 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -528.306365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.306365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.669878 (E_RNA) where: Base-Base interactions energy: -402.542 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.290 local terms energy: -125.837253 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -605.084428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.084428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.110022 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.575 local terms energy: -170.020961 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -587.590227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866188 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.003 local terms energy: -158.157535 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.934 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -581.370178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650178 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.006 local terms energy: -155.709453 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -576.693078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.984831 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.045 local terms energy: -157.403564 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -574.915455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.915455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465205 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.000 local terms energy: -154.932975 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -563.357220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.829387 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.002 local terms energy: -153.147538 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -562.899446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.899446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.034879 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.002 local terms energy: -149.404988 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -562.504937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.605255 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.004 local terms energy: -140.146791 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.932 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: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -528.421450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.421450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.917353 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.002 local terms energy: -135.185034 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -524.884749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.884749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.257876 (E_RNA) where: Base-Base interactions energy: -390.123 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.778 local terms energy: -134.356422 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -46.539 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: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -598.823918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.823918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.121946 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.011 local terms energy: -157.690749 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -594.682262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.682262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.785505 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.002 local terms energy: -160.749673 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -587.121468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.805886 (E_RNA) where: Base-Base interactions energy: -433.138 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.124 local terms energy: -155.519063 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -577.390968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859875 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.001 local terms energy: -161.352292 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -568.639995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.257175 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.005 local terms energy: -153.323869 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -567.127407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.127407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406784 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.001 local terms energy: -153.713601 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -567.493659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.290756 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.008 local terms energy: -150.000232 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -50.234 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -555.343946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.343946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631216 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.001 local terms energy: -146.757726 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -535.880397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.880397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.346604 (E_RNA) where: Base-Base interactions energy: -397.720 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.033 local terms energy: -139.437930 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -528.879565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.879565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.163469 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.008 local terms energy: -137.739628 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -44.792 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -593.927420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.927420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363585 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.046 local terms energy: -156.313791 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -594.322476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.322476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.436504 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.001 local terms energy: -165.331965 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -584.353984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788716 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.300 local terms energy: -162.010502 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -582.738456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.738456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123733 (E_RNA) where: Base-Base interactions energy: -425.344 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.135 local terms energy: -157.644419 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -570.843889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.843889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.285556 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.002 local terms energy: -149.158365 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -46.421 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: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -563.091807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.370155 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.001 local terms energy: -150.780193 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -554.663670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.129257 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.005 local terms energy: -148.626184 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -536.573314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.573314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070900 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.842 local terms energy: -144.549139 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -547.188287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798015 (E_RNA) where: Base-Base interactions energy: -403.491 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.005 local terms energy: -144.301620 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -534.767827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.378254 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.010 local terms energy: -135.677067 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -609.985955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.985955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.110137 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.074 local terms energy: -164.019159 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.124 (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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -593.633681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.633681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891836 (E_RNA) where: Base-Base interactions energy: -439.475 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.001 local terms energy: -154.566835 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -586.224943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437674 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.001 local terms energy: -153.851865 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.034 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -576.229500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617792 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.001 local terms energy: -162.686868 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -581.307300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.307300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765129 (E_RNA) where: Base-Base interactions energy: -419.250 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.217 local terms energy: -162.298411 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -563.678992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.514921 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.315 local terms energy: -152.458192 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -553.649591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342000 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.012 local terms energy: -139.981109 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.522 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: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -552.638126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.638126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.213313 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.003 local terms energy: -136.743074 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -526.579371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.579371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.175033 (E_RNA) where: Base-Base interactions energy: -386.823 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.005 local terms energy: -140.347265 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -524.990570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.990570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.791465 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -143.102 Base-Backbone interact. energy: -0.489 local terms energy: -130.434908 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -44.845 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -607.407598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.407598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.807237 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.001 local terms energy: -167.138177 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -52.772 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -597.133679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342788 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.000 local terms energy: -155.096969 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -589.573968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.573968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952788 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.732 local terms energy: -158.171851 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.750 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: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -581.808331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.808331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136174 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.124 local terms energy: -160.697575 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.550 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -573.442181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.442181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889750 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.452 local terms energy: -151.956253 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.843 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -561.825340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.825340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055820 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.340 local terms energy: -142.494017 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -49.544 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: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -547.850217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.627871 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.063 local terms energy: -138.823489 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -537.268572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.907750 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.004 local terms energy: -128.410413 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -547.237506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.237506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.635868 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.280 local terms energy: -148.487767 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -48.848 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -528.156798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.156798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.790060 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.002 local terms energy: -140.943101 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -600.158506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269019 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.005 local terms energy: -161.078187 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.060 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -599.078115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.078115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.809789 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.289 local terms energy: -163.893190 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.263 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: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -588.530304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.530304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766205 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.004 local terms energy: -160.459635 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -583.500079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595419 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.001 local terms energy: -161.808967 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -574.603197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.603197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149148 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.008 local terms energy: -152.339725 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -561.764906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.991670 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.000 local terms energy: -153.662995 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -551.841550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.763122 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.003 local terms energy: -144.179505 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -544.638272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.638272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718244 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.009 local terms energy: -143.941980 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -49.167 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -546.559166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.559166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.397921 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.745 local terms energy: -144.017906 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -48.671 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: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -547.212939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.212939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270864 (E_RNA) where: Base-Base interactions energy: -407.379 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.251 local terms energy: -139.640400 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -50.253 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.739982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.739982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.904327 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.000 local terms energy: -165.887254 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -598.694425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.307508 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.003 local terms energy: -162.859606 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -50.487 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -592.617529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797910 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.136 local terms energy: -164.345849 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -49.761 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: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -579.340982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.340982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557870 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.001 local terms energy: -148.847837 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -48.788 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: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -565.689636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.689636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.206726 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.133 local terms energy: -150.516028 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -572.162441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788272 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.007 local terms energy: -154.162662 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -564.144538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762677 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.125 local terms energy: -149.110240 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -555.688609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.688609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.213496 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.003 local terms energy: -145.660993 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.525 (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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -522.510467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.510467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.057690 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.168 local terms energy: -126.295424 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -43.216 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -532.546650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.546650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.523925 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.049 local terms energy: -137.632761 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -48.989 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: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -598.619000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.619000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007240 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -163.914 Base-Backbone interact. energy: 0.538 local terms energy: -165.145896 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.788 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -597.063319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.063319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.402224 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.000 local terms energy: -168.738448 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -51.201 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -585.126084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.126084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660290 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.006 local terms energy: -154.109435 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -576.364759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.364759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958503 (E_RNA) where: Base-Base interactions energy: -421.746 where: short stacking energy: -168.208 Base-Backbone interact. energy: 1.461 local terms energy: -158.624690 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -565.509207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.509207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594981 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.006 local terms energy: -138.647011 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -563.970542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.970542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179421 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.663 local terms energy: -138.394970 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.468 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: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -555.705908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.185670 (E_RNA) where: Base-Base interactions energy: -413.016 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.001 local terms energy: -143.313166 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.480 (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: 440 Temperature: 1.250000 Total energy: -554.933023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.933023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.358049 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.015 local terms energy: -138.500830 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -532.186647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.186647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.702697 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.001 local terms energy: -135.927857 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -48.662 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: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -534.060321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660498 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.239 local terms energy: -135.525218 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -48.890 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: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -593.565773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.565773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.680212 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.003 local terms energy: -159.354276 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -587.148016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.148016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.591742 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.013 local terms energy: -155.041453 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.646 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -586.254282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.254282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729560 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.003 local terms energy: -153.793263 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.244 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -566.626365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.626365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.055559 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.004 local terms energy: -158.860988 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -567.045059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.045059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.437587 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.033 local terms energy: -164.912624 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -575.174931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417627 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.002 local terms energy: -159.782505 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.136 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: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -558.719492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.719492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.213098 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.002 local terms energy: -144.529135 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -44.822 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: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -546.121808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.121808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.571712 (E_RNA) where: Base-Base interactions energy: -412.797 where: short stacking energy: -158.269 Base-Backbone interact. energy: 1.305 local terms energy: -135.079204 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -47.120 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -540.095360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.095360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.693042 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.059 local terms energy: -144.956578 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -514.444755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.444755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211605 (E_RNA) where: Base-Base interactions energy: -379.644 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.176 local terms energy: -135.391984 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -599.585189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.585189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595069 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.001 local terms energy: -162.476256 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -590.585740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.757754 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.010 local terms energy: -159.178764 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -577.050003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.857452 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.004 local terms energy: -154.893545 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -588.011477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.011477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.585096 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.004 local terms energy: -168.139740 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -568.923739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.923739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107453 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -156.023 Base-Backbone interact. energy: 0.420 local terms energy: -153.610302 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -50.873 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: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -576.079328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.079328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329223 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.002 local terms energy: -159.271808 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -558.671473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098608 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.009 local terms energy: -151.411515 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -562.393551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.793969 (E_RNA) where: Base-Base interactions energy: -412.834 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.001 local terms energy: -149.958770 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -533.434313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.434313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.769478 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.004 local terms energy: -130.703748 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -488.503046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.503046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.109719 (E_RNA) where: Base-Base interactions energy: -370.241 where: short stacking energy: -128.322 Base-Backbone interact. energy: 1.178 local terms energy: -120.046683 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -604.945815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.110810 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.041 local terms energy: -164.120309 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -593.422308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.422308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783850 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.012 local terms energy: -160.190109 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -580.281906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472457 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.013722 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -591.386687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489818 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.261 local terms energy: -165.233795 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.858 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: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -571.317161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.317161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031304 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.057 local terms energy: -148.596970 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -564.421407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779116 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.000 local terms energy: -142.047013 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -559.024755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.024755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.238048 (E_RNA) where: Base-Base interactions energy: -407.655 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.241 local terms energy: -151.342332 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.050 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -553.631420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.631420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.842766 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.130 local terms energy: -138.376651 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.220 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: 443 Temperature: 1.300000 Total energy: -540.974792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.974792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.890361 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -144.475 Base-Backbone interact. energy: -0.002 local terms energy: -144.100469 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.921 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -496.818543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.818543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.472630 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.384 local terms energy: -110.593698 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -601.385249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580439 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.123 local terms energy: -165.599079 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -51.569 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -597.980746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272476 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.002 local terms energy: -165.118516 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -51.105 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -585.368887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777557 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -162.813 Base-Backbone interact. energy: 0.364 local terms energy: -157.922690 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -572.199160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666130 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.003 local terms energy: -154.393522 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -564.082007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587741 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.049 local terms energy: -154.560386 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -570.696448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.696448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207460 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.041 local terms energy: -150.799331 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.393 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: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -557.591807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.872947 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.001 local terms energy: -143.230693 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -548.063967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.609365 (E_RNA) where: Base-Base interactions energy: -410.256 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.001 local terms energy: -138.351780 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -502.615329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.615329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.580563 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.601 local terms energy: -125.706196 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -526.217664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.217664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591250 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.403 local terms energy: -127.535931 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -598.111770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.392963 (E_RNA) where: Base-Base interactions energy: -430.486 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.003 local terms energy: -167.904441 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -591.945216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.189183 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.002 local terms energy: -165.248503 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -590.650309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.650309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997440 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.002 local terms energy: -164.053338 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -572.945182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292899 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.007 local terms energy: -149.256610 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -564.520146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117492 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.002 local terms energy: -148.972495 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -565.017808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.152394 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.000 local terms energy: -147.493413 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -564.321006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.358220 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.000 local terms energy: -154.614116 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -522.266029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.266029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.389110 (E_RNA) where: Base-Base interactions energy: -387.586 where: short stacking energy: -142.252 Base-Backbone interact. energy: -0.010 local terms energy: -135.793158 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 1.123 (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: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -553.189814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.971007 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.131 local terms energy: -136.428490 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -526.579993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.579993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.257265 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.001 local terms energy: -134.296966 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -45.594 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -604.825808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.825808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510861 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.003 local terms energy: -167.939574 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -590.197458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.197458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.773235 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.001 local terms energy: -162.104323 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.886 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: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -583.050464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377044 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.239 local terms energy: -158.838251 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.221 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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -556.169059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.169059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.449729 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.027 local terms energy: -144.445093 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -559.700743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.936774 (E_RNA) where: Base-Base interactions energy: -405.359 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.028 local terms energy: -154.550229 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.822 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: 446 Temperature: 1.150000 Total energy: -559.437839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.437839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554971 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.017 local terms energy: -136.719476 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -563.893521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.893521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.035286 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.001 local terms energy: -146.671768 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -514.507552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.507552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.495827 (E_RNA) where: Base-Base interactions energy: -382.773 where: short stacking energy: -141.069 Base-Backbone interact. energy: 0.165 local terms energy: -134.888016 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -539.970408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.970408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.535647 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.166 local terms energy: -138.019893 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -531.761024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.761024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.969183 (E_RNA) where: Base-Base interactions energy: -393.009 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.569 local terms energy: -138.390409 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -47.354 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -606.098173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.098173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.258206 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.042 local terms energy: -165.598725 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -597.532572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719995 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.003 local terms energy: -168.855710 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -590.118345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481965 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.000 local terms energy: -155.809607 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -564.018847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580784 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -158.867 Base-Backbone interact. energy: 0.020 local terms energy: -145.450101 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -577.730545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.503254 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.001 local terms energy: -155.707891 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -50.742 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: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -557.031768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.031768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.398816 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -154.236 Base-Backbone interact. energy: 0.168 local terms energy: -150.764987 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -560.396276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.396276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.831659 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -161.502 Base-Backbone interact. energy: 0.193 local terms energy: -147.187196 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -541.936596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.936596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148751 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -149.627 Base-Backbone interact. energy: 1.258 local terms energy: -140.250553 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -518.418936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.418936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.584645 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.170 local terms energy: -121.903107 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -41.132 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: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -538.378688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.378688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680488 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.576 local terms energy: -129.327415 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -42.734 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: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -597.914574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.139081 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -163.179 Base-Backbone interact. energy: 0.159 local terms energy: -168.882725 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.890 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -591.784167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886180 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.211 local terms energy: -169.076563 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -580.598046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.598046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.794436 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.001 local terms energy: -157.130380 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -592.089380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.089380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.467681 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.002 local terms energy: -162.015454 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -560.801647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.801647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.243996 (E_RNA) where: Base-Base interactions energy: -413.816 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.005 local terms energy: -147.423762 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -47.600 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -560.329951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.329951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.585051 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.001 local terms energy: -147.275495 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -547.437190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.437190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174849 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.575 local terms energy: -152.387416 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -556.670316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.670316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180280 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.299 local terms energy: -142.900445 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -536.010947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.010947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.228311 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -150.750 Base-Backbone interact. energy: -0.229 local terms energy: -140.792562 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -508.398679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.727342 (E_RNA) where: Base-Base interactions energy: -377.813 where: short stacking energy: -138.488 Base-Backbone interact. energy: 0.062 local terms energy: -131.975662 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -600.233783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.726840 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.005 local terms energy: -167.009737 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 0.493 (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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -587.188008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.411910 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.002 local terms energy: -163.609886 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.492 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -589.608622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.000603 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.001 local terms energy: -162.346352 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -576.919428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360632 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.289 local terms energy: -147.913987 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -559.500574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.500574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865716 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.001 local terms energy: -150.149779 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 1.365 (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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -563.853750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.853750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.114810 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.041 local terms energy: -145.034082 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -549.627453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.096961 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.001 local terms energy: -136.557324 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -47.392 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -543.073145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.809148 (E_RNA) where: Base-Base interactions energy: -404.539 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.002 local terms energy: -139.267997 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -555.769802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.625658 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.416 local terms energy: -145.910160 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.856 (S_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: 449 Temperature: 1.350000 Total energy: -508.804155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.804155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361037 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.016 local terms energy: -118.587121 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -45.003 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -601.367640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605905 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.002 local terms energy: -161.192973 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -594.937891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.119962 (E_RNA) where: Base-Base interactions energy: -431.996 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.002 local terms energy: -164.665927 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -585.986240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393973 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.158 local terms energy: -163.743663 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -588.253697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452429 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.281 local terms energy: -162.236622 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -564.261655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.261655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.518323 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.217 local terms energy: -147.221797 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -551.496167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.496167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.605986 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.002 local terms energy: -145.263832 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -548.901257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.901257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.215024 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.041 local terms energy: -138.912279 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -551.006366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.006366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.168977 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.010 local terms energy: -143.679405 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -546.205386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.141180 (E_RNA) where: Base-Base interactions energy: -399.608 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.008 local terms energy: -147.525984 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.234 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -521.408504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.417445 (E_RNA) where: Base-Base interactions energy: -381.632 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.257 local terms energy: -140.528854 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -42.867 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: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -597.806141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998059 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.003 local terms energy: -164.835162 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -593.401675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.401675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.670011 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.001 local terms energy: -165.492673 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -590.834827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.834827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288574 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.002 local terms energy: -161.793285 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -588.673904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.113812 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.000 local terms energy: -158.310594 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -577.196757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.196757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918057 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.000 local terms energy: -163.600069 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.781 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: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -578.946053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.946053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.119368 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.002 local terms energy: -158.422859 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.214 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: 451 Temperature: 1.200000 Total energy: -566.093268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.093268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.638984 (E_RNA) where: Base-Base interactions energy: -413.279 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.002 local terms energy: -153.358011 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.158 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -548.036713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.036713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.419161 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.145 local terms energy: -141.304027 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -555.808712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329031 (E_RNA) where: Base-Base interactions energy: -403.737 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.000 local terms energy: -152.592231 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -518.843862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.843862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.367535 (E_RNA) where: Base-Base interactions energy: -394.198 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.628 local terms energy: -124.540899 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -596.690108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.690108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961320 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.752 local terms energy: -168.006170 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -584.777852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.777852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.052508 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.131 local terms energy: -150.638571 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -580.214704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780298 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.001 local terms energy: -163.813051 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -585.533526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.533526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.666667 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.075 local terms energy: -162.892681 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -578.533632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.533632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.719784 (E_RNA) where: Base-Base interactions energy: -425.295 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.042 local terms energy: -153.383049 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.245 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: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -577.008647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935065 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.156 local terms energy: -150.928425 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.265 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -544.454845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.454845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.870175 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.002 local terms energy: -131.368950 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -47.494 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -551.887775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.887775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216177 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.009 local terms energy: -144.677620 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.523 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: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -537.990521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.990521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.612419 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.001 local terms energy: -133.153466 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -48.976 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -540.543455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.543455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.892539 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.031 local terms energy: -143.451773 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -600.798811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.798811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858480 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -165.698366 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -589.204012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.204012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379314 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -155.392164 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -46.930 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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -585.160842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.160842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237811 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.001 local terms energy: -155.347414 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -580.979528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.979528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.300482 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.001 local terms energy: -164.794624 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -572.685279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.685279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250456 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.198 local terms energy: -155.103148 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -574.560680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.560680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.873046 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.000 local terms energy: -157.365345 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -556.403243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.403243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.834864 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.043 local terms energy: -153.119536 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.578 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -544.283500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.283500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615025 (E_RNA) where: Base-Base interactions energy: -397.534 where: short stacking energy: -145.711 Base-Backbone interact. energy: -0.006 local terms energy: -147.074678 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -47.491 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -545.747494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170772 (E_RNA) where: Base-Base interactions energy: -406.083 where: short stacking energy: -145.490 Base-Backbone interact. energy: -0.215 local terms energy: -139.872888 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -49.444 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -528.060423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.060423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.225938 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.082 local terms energy: -123.803903 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -6.342 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -596.926322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.926322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392456 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -162.138 Base-Backbone interact. energy: 0.016 local terms energy: -171.536659 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -597.309048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.340569 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.000 local terms energy: -165.485979 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -587.344225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.713560 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.280 local terms energy: -154.066433 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -583.213814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.527285 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.001 local terms energy: -159.698038 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.343 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -581.977147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.306171 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.412 local terms energy: -170.568619 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -559.758314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.757101 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.167 local terms energy: -138.220791 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -45.761 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: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -565.164124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.371918 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.075 local terms energy: -146.252617 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -551.454223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.454223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.989751 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.009 local terms energy: -136.834624 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -48.223 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: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -541.456632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.456632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.628409 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.052 local terms energy: -130.595680 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -537.482894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.482894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841446 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.001 local terms energy: -143.254492 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -46.219 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: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -606.171395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445586 (E_RNA) where: Base-Base interactions energy: -441.271 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.002 local terms energy: -165.980740 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -596.957970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.957970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044801 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.281 local terms energy: -155.551489 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -578.797582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.797582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.985732 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.001 local terms energy: -156.996984 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -47.171 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -579.158497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.254858 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.005 local terms energy: -153.279629 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -565.766977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.766977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.029707 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.001 local terms energy: -140.673039 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -559.495108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.186833 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.046 local terms energy: -142.002675 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -51.276 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: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -560.630936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.630936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.197498 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.125 local terms energy: -139.659580 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -46.209 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: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -545.418194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.418194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131130 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.002 local terms energy: -144.394437 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -530.315729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.315729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.176582 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.315 local terms energy: -138.924526 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -46.537 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: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -534.943465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.943465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.166700 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.000 local terms energy: -134.513820 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.660 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: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -600.797158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.797158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.982999 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.123 local terms energy: -163.777006 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.152 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -594.112415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147229 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.587 local terms energy: -163.564997 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -591.339906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914714 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.001 local terms energy: -157.490965 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -577.550580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.550580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141871 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.077 local terms energy: -157.362942 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -49.829 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -567.321403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.321403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812117 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.101 local terms energy: -147.613998 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -557.613983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.359427 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.154 local terms energy: -145.343965 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -559.524304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821474 (E_RNA) where: Base-Base interactions energy: -414.508 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.010 local terms energy: -145.303437 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -534.581274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.581274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.188190 (E_RNA) where: Base-Base interactions energy: -393.717 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.003 local terms energy: -141.468212 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -47.759 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: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -541.935823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.313731 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.004 local terms energy: -147.024071 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.467 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: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -525.272392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.272392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.479446 (E_RNA) where: Base-Base interactions energy: -399.350 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.014 local terms energy: -126.115182 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -597.037933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.037933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148878 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.000 local terms energy: -161.053911 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -48.250 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -585.894083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.894083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290199 (E_RNA) where: Base-Base interactions energy: -432.402 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -153.887477 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -587.756831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.756831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036002 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.244 local terms energy: -157.682985 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.323 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: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -573.153710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.713861 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.011 local terms energy: -152.493075 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -577.580989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.580989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.783120 (E_RNA) where: Base-Base interactions energy: -423.319 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.199 local terms energy: -155.258939 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -568.184352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622141 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.001 local terms energy: -160.785908 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -561.210506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.210506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758394 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.008 local terms energy: -153.503861 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -546.771265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.771265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374293 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.020 local terms energy: -141.771658 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -48.109 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: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -540.093659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.093659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.147621 (E_RNA) where: Base-Base interactions energy: -412.670 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.336 local terms energy: -127.141443 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -48.286 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -536.991806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.991806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343720 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.141 local terms energy: -138.237802 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -48.079 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -603.509738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.509738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.765096 (E_RNA) where: Base-Base interactions energy: -441.493 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.082 local terms energy: -162.218107 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -590.148124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353737 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.212 local terms energy: -162.882008 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -582.277409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.277409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582100 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.001 local terms energy: -157.848594 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -583.270025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.270025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582366 (E_RNA) where: Base-Base interactions energy: -426.946 where: short stacking energy: -161.773 Base-Backbone interact. energy: 0.124 local terms energy: -156.759950 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -578.616485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977854 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.004 local terms energy: -157.764810 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.805 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: 458 Temperature: 1.150000 Total energy: -561.371936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541655 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.001 local terms energy: -148.906052 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -543.812537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.812537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.128192 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.240 local terms energy: -131.567033 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -552.941116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.941116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.170859 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.003 local terms energy: -148.923691 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -553.970632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.970632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602203 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.001 local terms energy: -148.369872 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -529.616505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.616505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.897819 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.011 local terms energy: -135.249737 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -46.739 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: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -604.571928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.571928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.843894 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.027 local terms energy: -167.249985 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -582.657001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780315 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -150.946307 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.868 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -585.954430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.954430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241575 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.001 local terms energy: -159.891811 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -588.405711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420418 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.003 local terms energy: -156.964116 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -572.156288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.156288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.031407 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.042 local terms energy: -152.789044 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -561.378896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.378896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662697 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.054 local terms energy: -149.893470 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -552.637288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932297 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.001 local terms energy: -142.474023 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -552.748133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263398 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.575 local terms energy: -147.192386 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -547.968214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.968214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.478693 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.245 local terms energy: -144.583988 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -49.106 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: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -512.513815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.513815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994285 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.007 local terms energy: -122.388189 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -606.049340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.049340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107807 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -161.947580 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.140 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -582.650718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.650718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.951245 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.289 local terms energy: -157.043353 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.892 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -583.723149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176149 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.000 local terms energy: -156.304403 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -581.756652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447231 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.254 local terms energy: -163.147333 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -548.347710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.347710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984332 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.241 local terms energy: -141.328595 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -559.723216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.723216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.370165 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -156.684 Base-Backbone interact. energy: 0.590 local terms energy: -149.149243 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -562.758238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305013 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.710 local terms energy: -151.473590 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.825 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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -553.325812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.325812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.469784 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.128 local terms energy: -142.839487 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -519.603498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.603498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.342485 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -146.486 Base-Backbone interact. energy: -0.126 local terms energy: -128.788584 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -540.762636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.762636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.547022 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -146.306 Base-Backbone interact. energy: 0.061 local terms energy: -143.537593 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -597.657065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972461 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.239 local terms energy: -169.865555 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -584.134543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.134543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822771 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.002 local terms energy: -152.465491 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -580.943829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.943829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.209211 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.002 local terms energy: -156.110148 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.230 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: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -606.203387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.203387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.151730 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.001 local terms energy: -174.933297 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.824 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: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -551.571727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.571727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.824665 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.016 local terms energy: -146.490492 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -570.399899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.795949 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -159.291 Base-Backbone interact. energy: 0.294 local terms energy: -152.788812 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -50.165 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -554.574399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.037647 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.399 local terms energy: -133.974804 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -551.268708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.268708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.744301 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.004 local terms energy: -158.706072 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -514.526456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.526456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.554411 (E_RNA) where: Base-Base interactions energy: -378.866 where: short stacking energy: -141.478 Base-Backbone interact. energy: -0.014 local terms energy: -136.673861 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -536.055878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.055878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.452357 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.010 local terms energy: -140.566248 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -603.620370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.850230 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.587 local terms energy: -163.721025 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -588.354810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.354810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.782206 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.287 local terms energy: -148.510532 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -589.802467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.802467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126279 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.009 local terms energy: -162.996362 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -584.113218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.113218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.450235 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.587 local terms energy: -154.031423 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -574.485545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878069 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.003 local terms energy: -158.197175 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -47.468 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -539.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.745118 (E_RNA) where: Base-Base interactions energy: -403.706 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.734 local terms energy: -135.304444 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -40.080 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: 462 Temperature: 1.200000 Total energy: -576.097800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.097800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560090 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.001 local terms energy: -163.188704 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -550.495893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.495893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.994041 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.001 local terms energy: -138.743382 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -540.713798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.713798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.138704 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.244 local terms energy: -141.479329 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -48.190 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: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -513.346919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.346919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.782521 (E_RNA) where: Base-Base interactions energy: -380.312 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.123 local terms energy: -133.347812 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -601.722383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.806204 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.001 local terms energy: -162.903919 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -590.179793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.179793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623550 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.003 local terms energy: -154.176919 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -577.336309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.336309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480349 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.001 local terms energy: -152.913808 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -571.643960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.643960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849971 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.003 local terms energy: -148.347239 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.371 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -568.899588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.899588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.116945 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.002 local terms energy: -146.133936 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -572.524949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.524949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756072 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.007 local terms energy: -148.264392 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -557.608225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.240610 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -148.443 Base-Backbone interact. energy: 0.024 local terms energy: -153.046547 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -46.568 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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -560.043341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.949415 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -162.185 Base-Backbone interact. energy: -1.154 local terms energy: -139.227396 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -50.274 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -542.041793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.041793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.532737 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.011 local terms energy: -131.529243 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -475.230679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.230679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.568519 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -130.105 Base-Backbone interact. energy: -0.353 local terms energy: -115.490942 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -595.504146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.804093 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.001 local terms energy: -157.014084 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -596.372600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659001 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.003 local terms energy: -164.915822 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -588.878102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.878102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074356 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.159 local terms energy: -163.246428 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -591.275632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.275632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.358857 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.123 local terms energy: -163.708269 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.864 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -580.750320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.391661 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.244 local terms energy: -148.376630 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -556.856124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.856124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365748 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.001 local terms energy: -146.735400 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -46.886 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: 464 Temperature: 1.200000 Total energy: -556.808107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.808107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185554 (E_RNA) where: Base-Base interactions energy: -413.944 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.023 local terms energy: -143.218092 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -47.475 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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -538.638639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.638639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845192 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.072 local terms energy: -140.310072 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -533.696931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.175348 (E_RNA) where: Base-Base interactions energy: -396.887 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.002 local terms energy: -137.286486 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -476.617484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.617484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.500827 (E_RNA) where: Base-Base interactions energy: -369.459 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.174 local terms energy: -111.868245 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 4.883 (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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -587.420513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.420513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817287 (E_RNA) where: Base-Base interactions energy: -436.641 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.008 local terms energy: -151.168552 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.139 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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -601.699802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.699802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.735743 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.001 local terms energy: -160.855503 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -587.906562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682044 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.576 local terms energy: -162.724315 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -572.660399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224240 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.001 local terms energy: -151.416785 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -574.491416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.849390 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.003 local terms energy: -156.887005 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -558.670420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.670420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.219193 (E_RNA) where: Base-Base interactions energy: -420.710 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.006 local terms energy: -138.503077 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -49.170 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: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -550.842267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.842267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355049 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.003 local terms energy: -131.601551 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -548.967669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.520262 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.010 local terms energy: -139.511928 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -48.250 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: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -542.905847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.905847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297877 (E_RNA) where: Base-Base interactions energy: -404.547 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.181 local terms energy: -138.570203 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -47.708 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -480.288535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.288535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.561590 (E_RNA) where: Base-Base interactions energy: -345.106 where: short stacking energy: -130.122 Base-Backbone interact. energy: -0.536 local terms energy: -137.919834 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -601.623993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.623993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.857331 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.004 local terms energy: -164.993530 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -590.149933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307885 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.294 local terms energy: -164.758123 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.194 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -587.101777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.101777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223910 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.322 local terms energy: -163.342344 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -50.419 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: 466 Temperature: 1.050000 Total energy: -575.870500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.870500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150347 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.011 local terms energy: -153.779035 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -573.929693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.214212 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.122 local terms energy: -156.953191 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -554.422326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.588722 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.160 local terms energy: -144.567426 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -554.016743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.784577 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.042 local terms energy: -137.568551 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -541.280160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.280160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.689149 (E_RNA) where: Base-Base interactions energy: -403.297 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.021 local terms energy: -138.371315 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -521.523548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.523548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.125484 (E_RNA) where: Base-Base interactions energy: -384.664 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.010 local terms energy: -137.451670 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -45.847 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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -488.149839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.149839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.630067 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.008 local terms energy: -136.336193 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -600.851586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141503 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.239 local terms energy: -170.606962 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.650 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: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -585.091263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.091263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.501476 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.044 local terms energy: -159.960865 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -583.198409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259501 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.001 local terms energy: -152.294255 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -583.050431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188345 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.241 local terms energy: -160.523760 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -571.083930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.083930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.472280 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.289 local terms energy: -154.033296 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -568.619055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456835 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.003 local terms energy: -150.030217 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -551.969048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.969048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682384 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.003 local terms energy: -142.635962 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -537.221317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.221317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.882336 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.044 local terms energy: -139.786405 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -542.820984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.820984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.119418 (E_RNA) where: Base-Base interactions energy: -405.478 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.318 local terms energy: -137.323624 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -469.737547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.737547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.583868 (E_RNA) where: Base-Base interactions energy: -353.563 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.145 local terms energy: -122.875708 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -612.719104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.719104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.968388 (E_RNA) where: Base-Base interactions energy: -448.191 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.041 local terms energy: -164.736475 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -586.138466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499336 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.126 local terms energy: -156.265809 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -593.583550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.583550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855426 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.001 local terms energy: -162.953754 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -50.649 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -581.148568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.148568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383414 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.001 local terms energy: -155.217982 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -571.681673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420687 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.002 local terms energy: -152.759333 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -556.499812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.906743 (E_RNA) where: Base-Base interactions energy: -415.288 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.011 local terms energy: -141.608146 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -50.261 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: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -544.385838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.831832 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.044 local terms energy: -137.059513 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -543.116355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.221509 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.009 local terms energy: -139.083297 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -549.887268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.150927 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -158.331 Base-Backbone interact. energy: 2.059 local terms energy: -136.145738 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -468.523658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.523658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238223 (E_RNA) where: Base-Base interactions energy: -339.788 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.057 local terms energy: -134.393483 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -598.938853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.938853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.076135 (E_RNA) where: Base-Base interactions energy: -435.076 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.014 local terms energy: -163.986181 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -50.071 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -588.216522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.813306 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -158.485 Base-Backbone interact. energy: 0.060 local terms energy: -171.244026 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.223 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -572.246481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.439377 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.001 local terms energy: -154.947998 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.047 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: 469 Temperature: 1.050000 Total energy: -581.964634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.159148 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.009 local terms energy: -156.911865 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -49.920 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: 469 Temperature: 1.100000 Total energy: -578.424992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816528 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.001 local terms energy: -148.671230 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -51.687 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -559.000789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.356043 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.059 local terms energy: -146.704269 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -548.906227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.253485 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.002 local terms energy: -143.489172 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -539.317651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.317651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.093645 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.010 local terms energy: -141.372657 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.967 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -547.197517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.197517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.902646 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.017 local terms energy: -133.602212 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -487.237386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.237386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.176967 (E_RNA) where: Base-Base interactions energy: -369.174 where: short stacking energy: -131.875 Base-Backbone interact. energy: -0.036 local terms energy: -119.966974 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -36.479 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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -600.297024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.297024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611380 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.000 local terms energy: -163.603931 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -598.666959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101547 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.000 local terms energy: -157.382363 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.007 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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -583.579487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924509 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.001 local terms energy: -159.937634 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.067 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: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -579.299921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.819631 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.002 local terms energy: -163.294386 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -567.434827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831533 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.006 local terms energy: -153.445732 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -552.602864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.602864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.872826 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.022 local terms energy: -142.601991 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -549.842815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324577 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -158.478 Base-Backbone interact. energy: 0.134 local terms energy: -145.568969 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -546.115585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.485424 (E_RNA) where: Base-Base interactions energy: -406.065 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.007 local terms energy: -140.412866 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -47.879 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -470.396306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.396306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.217973 (E_RNA) where: Base-Base interactions energy: -349.430 where: short stacking energy: -123.792 Base-Backbone interact. energy: -0.005 local terms energy: -122.783154 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -510.775395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.775395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.445041 (E_RNA) where: Base-Base interactions energy: -387.910 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.270 local terms energy: -123.265054 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -602.986016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.986016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.181175 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.000 local terms energy: -170.448495 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -587.136838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.136838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303530 (E_RNA) where: Base-Base interactions energy: -427.008 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.008 local terms energy: -160.287187 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -581.642122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.642122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.903190 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.001 local terms energy: -154.609863 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -581.913197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.704809 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.001 local terms energy: -165.087571 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -572.578100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707458 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.076 local terms energy: -153.156345 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -565.652296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.919041 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.158 local terms energy: -154.296007 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -559.513688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.965503 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.016 local terms energy: -150.885228 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -553.308931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.308931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.422007 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.004 local terms energy: -143.482804 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -46.380 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -483.399620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.399620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.634591 (E_RNA) where: Base-Base interactions energy: -361.397 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.372 local terms energy: -127.865901 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -522.694675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.694675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.159023 (E_RNA) where: Base-Base interactions energy: -387.137 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.119 local terms energy: -135.903053 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -46.190 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: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -592.293440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620898 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.213 local terms energy: -166.843724 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -48.774 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -583.719693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.719693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780814 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.324 local terms energy: -165.475380 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -590.691424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763363 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.001 local terms energy: -159.062820 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -584.704413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.704413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785044 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.279 local terms energy: -155.886838 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -51.144 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: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -573.942402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.942402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.230969 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.165 local terms energy: -143.206796 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -569.558012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.558012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.153853 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.008 local terms energy: -149.738287 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -551.657094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.657094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.122281 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.002 local terms energy: -134.430281 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -545.768443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.768443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504552 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.128 local terms energy: -144.035962 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -538.658813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.658813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.067234 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.081 local terms energy: -137.733000 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -46.084 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: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -459.912702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.912702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.384710 (E_RNA) where: Base-Base interactions energy: -349.075 where: short stacking energy: -120.118 Base-Backbone interact. energy: 1.596 local terms energy: -118.905722 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -606.959555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.959555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993392 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.000 local terms energy: -167.527036 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -578.718720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.718720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.076072 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.002 local terms energy: -153.155592 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -592.648080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879417 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.001 local terms energy: -158.056042 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -575.318888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.318888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.714278 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.001 local terms energy: -155.901967 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -50.847 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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -570.078005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.466615 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.243 local terms energy: -156.807600 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -566.894627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.110147 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.004 local terms energy: -138.315078 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -46.918 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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -571.239548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751179 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.001 local terms energy: -159.849126 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -556.495136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.706478 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.069 local terms energy: -149.208339 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -47.805 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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -550.713148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.713148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.369293 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.029 local terms energy: -147.755754 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -469.472646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.472646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.732232 (E_RNA) where: Base-Base interactions energy: -340.895 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.003 local terms energy: -129.833501 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -600.575514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.575514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012472 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.000 local terms energy: -163.090874 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -48.801 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: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -599.525427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.525427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734270 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.291 local terms energy: -165.724489 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -578.168649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514358 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.001 local terms energy: -150.863508 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -583.886281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905854 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.001 local terms energy: -157.610553 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -576.416426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.892013 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.157 local terms energy: -160.563971 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.474 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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -566.737025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.737025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.912295 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.003 local terms energy: -146.240694 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -569.251712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.380530 (E_RNA) where: Base-Base interactions energy: -421.676 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.001 local terms energy: -150.098355 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -566.300246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.300246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.877180 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.004 local terms energy: -154.950136 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -52.408 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -516.025054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.025054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.023930 (E_RNA) where: Base-Base interactions energy: -380.087 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.007 local terms energy: -137.930331 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -451.121612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.121612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.650851 (E_RNA) where: Base-Base interactions energy: -332.870 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.261 local terms energy: -121.520232 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -608.099442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.714046 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.041 local terms energy: -174.463785 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -51.261 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -596.052214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.285156 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.045 local terms energy: -167.588580 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.926 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -585.783030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967012 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.002 local terms energy: -161.290942 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -580.965874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.965874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162692 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.001 local terms energy: -152.967637 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -573.441743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685716 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.357 local terms energy: -150.256359 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -563.192468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.192468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437018 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.216 local terms energy: -143.122672 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -560.885282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.463503 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.006 local terms energy: -158.109674 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -563.108079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.108079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246714 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.590 local terms energy: -146.607778 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -515.650640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.650640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.546322 (E_RNA) where: Base-Base interactions energy: -377.784 where: short stacking energy: -138.821 Base-Backbone interact. energy: -0.079 local terms energy: -138.682667 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -44.190 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: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -471.179177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.179177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.630532 (E_RNA) where: Base-Base interactions energy: -342.367 where: short stacking energy: -135.032 Base-Backbone interact. energy: -0.024 local terms energy: -133.239232 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -602.262860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.262860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.397391 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.281 local terms energy: -165.024840 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -595.315185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.315185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.415606 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.003 local terms energy: -168.032955 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -583.669502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.669502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.281918 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.113 local terms energy: -153.643107 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.384 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: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -573.179521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.179521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610481 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.002 local terms energy: -145.539818 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -574.973082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.973082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.528200 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.001 local terms energy: -147.566245 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.802 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -575.162660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.162660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.434377 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.452 local terms energy: -151.505222 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -554.221145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.221145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.147279 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -156.386 Base-Backbone interact. energy: 0.188 local terms energy: -154.885518 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -553.250866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.250866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581843 (E_RNA) where: Base-Base interactions energy: -413.024 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.003 local terms energy: -140.554690 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.481 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -540.524914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.524914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.878939 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.003 local terms energy: -139.188471 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -457.272529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.272529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.119758 (E_RNA) where: Base-Base interactions energy: -341.133 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.733 local terms energy: -121.253117 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 5.847 (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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -601.327492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.327492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.622088 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.043 local terms energy: -166.943465 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -592.747494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.747494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.926860 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.001 local terms energy: -152.729194 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -586.036831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.036831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.344374 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.002 local terms energy: -156.847205 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -573.608179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751650 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.002 local terms energy: -148.204207 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -576.582832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795828 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.003 local terms energy: -152.161890 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -565.966374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.966374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327726 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.001 local terms energy: -153.436984 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -547.654386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.654386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.907789 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.009 local terms energy: -135.245793 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -550.180046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.180046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771019 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.001 local terms energy: -149.786547 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -46.274 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -539.735968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.735968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317791 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.032 local terms energy: -130.981240 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -48.405 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: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -461.714146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.714146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.809891 (E_RNA) where: Base-Base interactions energy: -350.137 where: short stacking energy: -121.651 Base-Backbone interact. energy: -0.018 local terms energy: -113.655284 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -597.172042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.172042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644716 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.002 local terms energy: -168.988289 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -595.416492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.416492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.676774 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.166 local terms energy: -162.817611 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -588.896574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578536 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.003 local terms energy: -164.155319 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.682 (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: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -571.456705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.985158 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.001 local terms energy: -149.274995 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -574.812862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368054 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.212 local terms energy: -154.751088 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -50.536 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: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -560.950309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663956 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.042 local terms energy: -146.668597 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -567.625139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.625139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789503 (E_RNA) where: Base-Base interactions energy: -413.231 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.001 local terms energy: -154.848735 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -554.370439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.370439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454704 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.006 local terms energy: -148.147019 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -527.379392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.379392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.588007 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.011 local terms energy: -137.143486 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -447.541835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.541835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.420895 (E_RNA) where: Base-Base interactions energy: -326.908 where: short stacking energy: -126.152 Base-Backbone interact. energy: 1.148 local terms energy: -127.660616 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -601.590309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.590309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820163 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.003 local terms energy: -165.464474 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -586.177583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.177583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.386131 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.000 local terms energy: -163.886816 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -586.944889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.944889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.208984 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.001 local terms energy: -158.467234 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -51.718 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: 479 Temperature: 1.050000 Total energy: -579.185345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.513750 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.160 local terms energy: -154.721689 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.274 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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -576.654355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.654355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842585 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.417 local terms energy: -148.055899 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -565.104484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.669753 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.122 local terms energy: -154.691654 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.837 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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -554.118234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149162 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.000 local terms energy: -149.810821 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -560.065875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626909 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.001 local terms energy: -137.934271 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -537.215238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.215238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.920619 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.158 local terms energy: -144.743543 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -472.723083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.723083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.090788 (E_RNA) where: Base-Base interactions energy: -353.591 where: short stacking energy: -145.282 Base-Backbone interact. energy: 0.003 local terms energy: -124.502802 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -598.209746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249865 (E_RNA) where: Base-Base interactions energy: -432.631 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.001 local terms energy: -165.618192 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -596.727197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.727197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012246 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.007 local terms energy: -162.717782 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.440 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: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -600.172005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395993 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.240 local terms energy: -159.227460 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -583.513735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846801 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.000 local terms energy: -157.482935 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -577.810270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330525 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.166 local terms energy: -156.445885 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -561.794778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389475 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.005 local terms energy: -142.962961 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -45.305 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: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -557.829111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.306805 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.455 local terms energy: -152.561483 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -576.900271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.196682 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -159.624185 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -526.176738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.176738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.343597 (E_RNA) where: Base-Base interactions energy: -386.988 where: short stacking energy: -142.332 Base-Backbone interact. energy: -0.004 local terms energy: -139.351155 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -430.285188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.285188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.106028 (E_RNA) where: Base-Base interactions energy: -330.496 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.003 local terms energy: -107.138752 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -593.748178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.748178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.069154 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -167.797 Base-Backbone interact. energy: 3.048 local terms energy: -169.180586 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -597.843266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.843266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.137589 (E_RNA) where: Base-Base interactions energy: -435.035 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.001 local terms energy: -163.101550 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -592.645113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.645113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773284 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.043 local terms energy: -163.572586 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.935 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.083494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.275063 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.042 local terms energy: -161.531182 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -567.864985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202284 (E_RNA) where: Base-Base interactions energy: -413.784 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.001 local terms energy: -154.417348 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -560.385031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.385031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.802339 (E_RNA) where: Base-Base interactions energy: -421.459 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.165 local terms energy: -139.179028 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.215 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: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -547.121947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.641724 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.001 local terms energy: -138.861467 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.623 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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -546.694526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.694526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802758 (E_RNA) where: Base-Base interactions energy: -397.881 where: short stacking energy: -141.528 Base-Backbone interact. energy: 0.583 local terms energy: -151.260572 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -526.270797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.270797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909697 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.099 local terms energy: -120.488670 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -45.978 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: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -465.967652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.967652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.750466 (E_RNA) where: Base-Base interactions energy: -349.802 where: short stacking energy: -127.330 Base-Backbone interact. energy: 0.158 local terms energy: -121.106626 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -603.357932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.357932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.474409 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.000 local terms energy: -164.267188 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.568 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -592.563479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059928 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.292 local terms energy: -167.192680 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -589.689678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.037461 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.002 local terms energy: -161.288244 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -581.305192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801314 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.000 local terms energy: -159.826902 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -51.497 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -568.446506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.580967 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.003 local terms energy: -151.809311 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -563.453526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.453526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.853328 (E_RNA) where: Base-Base interactions energy: -412.012 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.005 local terms energy: -151.836555 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -550.243004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.243004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721199 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.046 local terms energy: -146.113956 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -539.572419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.742715 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.004 local terms energy: -143.252411 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -497.696975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.696975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.469710 (E_RNA) where: Base-Base interactions energy: -373.829 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.080 local terms energy: -124.560904 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -38.845 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: 482 Temperature: 1.350000 Total energy: -517.762224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.762224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.257798 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.018 local terms energy: -129.286940 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -48.639 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: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -600.725610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.725610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847675 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.002 local terms energy: -164.180405 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.796 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: 483 Temperature: 0.950000 Total energy: -596.809424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.809424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044445 (E_RNA) where: Base-Base interactions energy: -433.018 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.291 local terms energy: -163.734952 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -595.354127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.354127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741262 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.004 local terms energy: -166.669249 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -587.410012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.410012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673116 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.157 local terms energy: -166.335274 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -575.904045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.904045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.979755 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.006 local terms energy: -151.149741 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -561.707321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.707321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950716 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.122 local terms energy: -147.193277 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -547.228000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.786173 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.008 local terms energy: -144.391009 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -47.144 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -545.132767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.132767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344644 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.112 local terms energy: -140.463134 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -484.101322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.101322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.702490 (E_RNA) where: Base-Base interactions energy: -359.009 where: short stacking energy: -123.737 Base-Backbone interact. energy: -0.490 local terms energy: -127.204230 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -502.337739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.337739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.105733 (E_RNA) where: Base-Base interactions energy: -371.604 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.019 local terms energy: -131.482944 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -604.976237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.976237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.236994 (E_RNA) where: Base-Base interactions energy: -441.292 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.000 local terms energy: -163.944316 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -588.171214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.171214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612883 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.128 local terms energy: -160.680485 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -601.441251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692523 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.001 local terms energy: -169.336248 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.799 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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -577.750452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054949 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.568 local terms energy: -142.764529 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -51.516 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -576.906318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330484 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.176 local terms energy: -155.466515 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -565.472278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.805326 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.004 local terms energy: -150.237798 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -560.879190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.879190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357886 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.004 local terms energy: -144.111035 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.827 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: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -543.661508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.661508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.800227 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.032 local terms energy: -140.812807 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -500.968989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.968989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037639 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.609 local terms energy: -118.874627 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -472.823808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.823808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.802032 (E_RNA) where: Base-Base interactions energy: -353.608 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.566 local terms energy: -122.628071 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -608.123430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.123430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.534879 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.000 local terms energy: -171.946511 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -599.175523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.175523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274649 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.000 local terms energy: -167.352979 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -583.419055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596232 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.000 local terms energy: -165.123978 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -581.465440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.465440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713405 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.002 local terms energy: -149.225253 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -573.736583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851938 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.002 local terms energy: -155.940718 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -562.517522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.517522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863029 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.002 local terms energy: -148.825791 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -548.988073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.988073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.370314 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.123 local terms energy: -140.830991 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -550.019493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.296285 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.168 local terms energy: -140.630471 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -527.045647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.202559 (E_RNA) where: Base-Base interactions energy: -394.789 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.292 local terms energy: -132.295413 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -485.991060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.991060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.463905 (E_RNA) where: Base-Base interactions energy: -353.091 where: short stacking energy: -133.140 Base-Backbone interact. energy: -0.252 local terms energy: -141.120792 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 8.473 (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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -595.016172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.231943 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.575 local terms energy: -168.257205 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -48.612 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -602.003404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.003404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438744 (E_RNA) where: Base-Base interactions energy: -439.509 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.001 local terms energy: -162.929063 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.488 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -594.029591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.029591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248303 (E_RNA) where: Base-Base interactions energy: -437.646 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.002 local terms energy: -156.600972 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -581.012892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.012892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639102 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.000 local terms energy: -152.223883 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -50.329 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: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -582.206233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445436 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.007 local terms energy: -156.237040 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -554.918720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.918720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.069350 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -156.534 Base-Backbone interact. energy: 0.085 local terms energy: -138.418474 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -557.561301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852702 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.108 local terms energy: -157.787593 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -540.794172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.794172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.305437 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -153.165 Base-Backbone interact. energy: -1.499 local terms energy: -144.141397 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -533.619085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.619085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.439498 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.001 local terms energy: -149.110041 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -446.548137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.548137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.087911 (E_RNA) where: Base-Base interactions energy: -329.642 where: short stacking energy: -121.763 Base-Backbone interact. energy: 4.364 local terms energy: -129.809640 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 8.540 (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: 487 Temperature: 0.900000 Total energy: -597.859690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301058 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.173 local terms energy: -171.987626 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -49.752 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -595.389298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.389298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551928 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.165 local terms energy: -161.507718 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.455 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: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -587.480312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.480312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690048 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.001 local terms energy: -161.920640 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -584.801907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.801907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232876 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.001 local terms energy: -166.682869 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -49.185 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: 487 Temperature: 1.100000 Total energy: -573.861786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.861786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.527951 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.004 local terms energy: -158.229076 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -556.541053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.541053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.790127 (E_RNA) where: Base-Base interactions energy: -407.822 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.006 local terms energy: -148.962287 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.225 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: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -550.674648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.674648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.796328 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.001 local terms energy: -143.865123 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.110 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -542.431322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.431322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.017644 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.012 local terms energy: -139.903348 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -537.041681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.041681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.662654 (E_RNA) where: Base-Base interactions energy: -396.269 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.003 local terms energy: -143.013046 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -455.146717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.146717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.702982 (E_RNA) where: Base-Base interactions energy: -351.207 where: short stacking energy: -129.644 Base-Backbone interact. energy: -0.060 local terms energy: -106.435660 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -599.939777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268632 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.000 local terms energy: -162.411152 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -599.593649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.593649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681365 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.362 local terms energy: -161.511978 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -52.110 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -600.424263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578166 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.000 local terms energy: -165.823788 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -51.957 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: 488 Temperature: 1.050000 Total energy: -586.594868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.030996 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.331 local terms energy: -169.987460 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.922 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: 488 Temperature: 1.100000 Total energy: -569.607149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.607149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.196225 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.126 local terms energy: -151.052388 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -562.753820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.753820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487805 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.205 local terms energy: -164.288576 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -552.814872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.814872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.408877 (E_RNA) where: Base-Base interactions energy: -402.750 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.003 local terms energy: -152.229404 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -542.551503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.551503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865757 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.656 local terms energy: -144.761840 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -540.725363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.725363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.177507 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.300 local terms energy: -141.389411 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -473.872662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.872662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.873245 (E_RNA) where: Base-Base interactions energy: -356.362 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.010 local terms energy: -119.501192 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -601.694200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.283802 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.538 local terms energy: -166.091358 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.720 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: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -594.412801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.412801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931026 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.002 local terms energy: -162.958652 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -581.317784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.317784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520086 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.001 local terms energy: -154.680942 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.401 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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -586.899738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.899738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.134281 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.003 local terms energy: -165.462463 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -572.056351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.056351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351164 (E_RNA) where: Base-Base interactions energy: -412.396 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.156 local terms energy: -159.799465 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -559.993063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.993063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341893 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.007 local terms energy: -140.348251 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -49.967 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: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -552.794302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.794302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098928 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.002 local terms energy: -144.608022 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -48.384 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: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -545.945069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.945069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802930 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -146.030 Base-Backbone interact. energy: 4.687 local terms energy: -154.356949 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.150 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: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -536.661850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.661850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.328108 (E_RNA) where: Base-Base interactions energy: -399.130 where: short stacking energy: -149.625 Base-Backbone interact. energy: -0.295 local terms energy: -137.902874 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -527.587912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.587912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.543416 (E_RNA) where: Base-Base interactions energy: -393.180 where: short stacking energy: -151.926 Base-Backbone interact. energy: 1.385 local terms energy: -136.747951 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -44.596 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: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -598.909835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990414 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.082 local terms energy: -159.028439 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -592.521358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637252 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.000 local terms energy: -154.267402 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -582.710238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.710238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.053710 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.332 local terms energy: -148.867267 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -575.161521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.161521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.504530 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.011 local terms energy: -159.020769 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -559.557546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.946720 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.002 local terms energy: -145.888526 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -576.122437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.533983 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.402 local terms energy: -149.354925 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -553.031620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.584164 (E_RNA) where: Base-Base interactions energy: -411.296 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.004 local terms energy: -146.213413 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.930 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -546.054693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.054693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.029693 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.016 local terms energy: -155.978658 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -525.176854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.176854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.077737 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -154.528 Base-Backbone interact. energy: 1.423 local terms energy: -133.500836 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -548.392323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.392323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.065869 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.020 local terms energy: -146.069347 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -45.577 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -592.814098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.814098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066484 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.023 local terms energy: -159.046443 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -51.439 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: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -591.281317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475695 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.156 local terms energy: -159.144910 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -582.720422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017902 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.003 local terms energy: -159.046401 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.846 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: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -574.049926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.049926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.260410 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.056 local terms energy: -150.335515 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -51.053 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: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -562.235799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.235799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.611655 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.012 local terms energy: -152.777471 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -563.658705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.658705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984833 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.001 local terms energy: -151.586422 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -563.072950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648812 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.002 local terms energy: -139.557803 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.967 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: 491 Temperature: 1.250000 Total energy: -546.101502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.101502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.715599 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.003 local terms energy: -141.900198 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -523.395647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.395647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.820917 (E_RNA) where: Base-Base interactions energy: -385.997 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.032 local terms energy: -137.792334 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -45.895 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: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -532.509754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.509754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173116 (E_RNA) where: Base-Base interactions energy: -398.012 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.003 local terms energy: -135.157762 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -47.168 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: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -607.866259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.866259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213338 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.001 local terms energy: -166.381067 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -585.708976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070499 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.041 local terms energy: -162.129802 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -579.532869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.828762 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.005 local terms energy: -153.991812 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -579.510576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.917278 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.001 local terms energy: -156.496973 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -566.877694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.877694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392383 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.077 local terms energy: -151.475871 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.374 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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -563.791836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196100 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.002 local terms energy: -155.824730 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -545.183988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.183988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180020 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.004 local terms energy: -139.133300 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -46.024 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: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -547.409134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.409134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.863686 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -152.940 Base-Backbone interact. energy: 0.837 local terms energy: -142.015274 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -49.145 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -519.855909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.855909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.144220 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.254 local terms energy: -131.397730 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -534.571222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.571222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022712 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.014 local terms energy: -135.403840 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -596.045608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.045608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.369223 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.048 local terms energy: -170.042802 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -52.652 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: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -595.312560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606525 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.003 local terms energy: -158.238279 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -591.905352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.905352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.327641 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.001 local terms energy: -166.023316 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.602 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: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -577.858437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.858437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.123057 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.044 local terms energy: -158.746306 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -49.088 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: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -573.461160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.461160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.772243 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.009 local terms energy: -158.045990 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -567.393827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.901331 (E_RNA) where: Base-Base interactions energy: -409.333 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.008 local terms energy: -158.560169 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.567 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: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -561.448940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.448940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569317 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.139 local terms energy: -155.466741 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -558.489725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.489725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984059 (E_RNA) where: Base-Base interactions energy: -408.327 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.001 local terms energy: -150.656724 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -523.384367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.384367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.349356 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -141.446 Base-Backbone interact. energy: -0.004 local terms energy: -133.309544 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -527.435694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.435694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442392 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.044 local terms energy: -142.634450 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -597.330420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.330420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.602352 (E_RNA) where: Base-Base interactions energy: -431.694 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.529 local terms energy: -166.080787 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -593.002937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333498 (E_RNA) where: Base-Base interactions energy: -419.686 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.461 local terms energy: -173.186151 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -585.734408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295463 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.005 local terms energy: -163.646059 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -50.052 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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -576.809575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.098832 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.001 local terms energy: -154.605018 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -51.111 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: 494 Temperature: 1.100000 Total energy: -577.769950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.769950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383923 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.212 local terms energy: -158.193592 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -49.712 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -564.847692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230980 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.005 local terms energy: -143.694297 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -553.170332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455560 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.005 local terms energy: -138.935235 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -551.540254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.540254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.013038 (E_RNA) where: Base-Base interactions energy: -405.349 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.002 local terms energy: -146.662344 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -48.471 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: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -542.648761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.648761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.240404 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.074 local terms energy: -148.083482 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -47.056 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: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -510.893331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.893331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.502303 (E_RNA) where: Base-Base interactions energy: -391.514 where: short stacking energy: -142.725 Base-Backbone interact. energy: -0.010 local terms energy: -119.978537 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -596.823457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.024841 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.001 local terms energy: -165.507006 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -589.629063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.629063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975931 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.588 local terms energy: -168.800979 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.940 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: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -583.331275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804872 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.244 local terms energy: -156.389594 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.114 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: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -572.308726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.308726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683630 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.043 local terms energy: -154.379602 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.128 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: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -565.426369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.426369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730462 (E_RNA) where: Base-Base interactions energy: -413.570 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.122 local terms energy: -152.038776 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -552.425034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.425034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051974 (E_RNA) where: Base-Base interactions energy: -409.829 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.044 local terms energy: -143.908172 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -562.540983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.540983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.865676 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.001 local terms energy: -148.461802 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -548.701678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.450336 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.010 local terms energy: -141.738272 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -49.757 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -551.074685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433033 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.001 local terms energy: -144.465124 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -508.060291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.060291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.073053 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.005 local terms energy: -131.603534 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -604.876594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.876594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.004645 (E_RNA) where: Base-Base interactions energy: -442.117 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.002 local terms energy: -163.297414 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -585.466638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776845 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.001 local terms energy: -155.392546 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.046 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: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -587.750150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220731 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.239 local terms energy: -162.221407 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.775 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: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -573.908364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.908364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.116523 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.034 local terms energy: -153.297735 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -563.979054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441550 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.005 local terms energy: -152.722003 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -553.322626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680966 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.060 local terms energy: -138.006534 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -559.506285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.506285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088241 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.000 local terms energy: -141.271537 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -47.182 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: 496 Temperature: 1.250000 Total energy: -561.482811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.482811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.347397 (E_RNA) where: Base-Base interactions energy: -411.284 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.002 local terms energy: -151.061118 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -546.969048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.392778 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.001 local terms energy: -145.026525 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -50.260 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: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -527.359759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.359759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.576728 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.122 local terms energy: -126.809718 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -598.955216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.955216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.377644 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.376 local terms energy: -163.897871 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -590.114783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.114783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237515 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.313 local terms energy: -148.052665 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -48.699 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: 497 Temperature: 1.000000 Total energy: -587.747770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.747770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973258 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.128 local terms energy: -161.070875 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -566.931867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.931867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610554 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.003 local terms energy: -149.619748 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -48.338 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -566.969238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.413879 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -155.138 Base-Backbone interact. energy: 0.144 local terms energy: -152.092932 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -571.995127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.995127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158897 (E_RNA) where: Base-Base interactions energy: -414.714 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.043 local terms energy: -157.977520 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -557.127121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.127121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347556 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.004 local terms energy: -146.056881 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -48.070 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: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -559.564806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.564806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075399 (E_RNA) where: Base-Base interactions energy: -403.417 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.004 local terms energy: -156.653523 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.564 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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -543.536276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.536276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910705 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.003 local terms energy: -143.865375 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -534.066480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682994 (E_RNA) where: Base-Base interactions energy: -401.988 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.007 local terms energy: -133.277383 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -596.750928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.853241 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.001 local terms energy: -164.554586 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -589.520066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.781840 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.242 local terms energy: -158.448082 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -583.740439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.740439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066451 (E_RNA) where: Base-Base interactions energy: -429.408 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.007 local terms energy: -154.651358 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -571.645756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.645756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.384187 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.000 local terms energy: -153.508985 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -570.486804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.486804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178457 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.588 local terms energy: -159.162135 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.656 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: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -561.151758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.151758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.302492 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.024 local terms energy: -145.015607 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -49.203 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: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -563.895146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.895146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010217 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.123 local terms energy: -147.968272 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -48.327 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -535.280851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.600572 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.003 local terms energy: -126.966641 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -47.201 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: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -546.807019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.807019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.655279 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.157 local terms energy: -143.285313 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -527.450106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.450106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547106 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.027 local terms energy: -140.513078 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -599.579507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753566 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.001 local terms energy: -160.251758 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -582.316867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.316867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708882 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.002 local terms energy: -157.006183 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -592.212936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.212936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380613 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.003 local terms energy: -159.013476 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -581.949226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.949226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427822 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.002 local terms energy: -151.617240 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -577.831209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.831209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946044 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.529 local terms energy: -163.126121 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -569.895661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.697594 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -158.188 Base-Backbone interact. energy: 0.136 local terms energy: -148.849246 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -556.487619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.487619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054733 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.002 local terms energy: -154.702741 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -47.628 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: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -546.825076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.825076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657499 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.002 local terms energy: -142.385535 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -543.119368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437927 (E_RNA) where: Base-Base interactions energy: -406.134 where: short stacking energy: -152.692 Base-Backbone interact. energy: 0.222 local terms energy: -137.525987 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -554.554881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077432 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.001 local terms energy: -149.572051 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -596.106744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.106744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252405 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.044 local terms energy: -161.604075 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -593.802774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.802774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965075 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.042 local terms energy: -168.165563 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -586.764143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.764143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.282482 (E_RNA) where: Base-Base interactions energy: -424.010 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.633 local terms energy: -162.639478 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -584.596285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.024304 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.156 local terms energy: -156.094175 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -571.975780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.294956 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.001 local terms energy: -156.881267 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -572.008881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359057 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.001 local terms energy: -150.344953 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.398 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: 500 Temperature: 1.200000 Total energy: -557.002943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418805 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.189 local terms energy: -142.874846 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -543.892237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.892237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.044011 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.001 local terms energy: -137.156219 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.417 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: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -518.474844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.474844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.651778 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.008 local terms energy: -128.336666 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -534.128809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.178625 (E_RNA) where: Base-Base interactions energy: -393.244 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.002 local terms energy: -141.932703 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -46.629 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: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -588.966950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.070439 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.001 local terms energy: -159.124775 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.991 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -596.834849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558835 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.000 local terms energy: -164.835126 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -599.820980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.820980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987595 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.239 local terms energy: -165.545977 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -52.957 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -582.475087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737375 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.005 local terms energy: -162.079871 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -576.547731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.907345 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.029 local terms energy: -160.878514 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -577.804564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918681 (E_RNA) where: Base-Base interactions energy: -415.807 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.001 local terms energy: -162.111167 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -561.040828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328681 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.045 local terms energy: -148.615160 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -550.332488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.332488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.625951 (E_RNA) where: Base-Base interactions energy: -411.018 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.004 local terms energy: -139.603264 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -542.902242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.902242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.163747 (E_RNA) where: Base-Base interactions energy: -405.149 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.584 local terms energy: -137.430692 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -532.392554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.392554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.230159 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.001 local terms energy: -144.103777 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -48.126 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14700102 moves confirmed later: 14906377 all moves confirmed: 29606479 percent of confirmed moves: 3.700810 current total energy: -556.290953 recalc. total energy: -556.290953 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14689509 moves confirmed later: 14900933 all moves confirmed: 29590442 percent of confirmed moves: 3.698805 current total energy: -548.858921 recalc. total energy: -548.858921 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14431872 moves confirmed later: 14634182 all moves confirmed: 29066054 percent of confirmed moves: 3.633257 current total energy: -530.724947 recalc. total energy: -530.724947 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14615549 moves confirmed later: 14822861 all moves confirmed: 29438410 percent of confirmed moves: 3.679801 current total energy: -567.706639 recalc. total energy: -567.706639 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16345451 moves confirmed later: 16577556 all moves confirmed: 32923007 percent of confirmed moves: 4.115376 current total energy: -513.939664 recalc. total energy: -513.939664 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14721213 moves confirmed later: 14923156 all moves confirmed: 29644369 percent of confirmed moves: 3.705546 current total energy: -544.326272 recalc. total energy: -544.326272 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14639149 moves confirmed later: 14845308 all moves confirmed: 29484457 percent of confirmed moves: 3.685557 current total energy: -490.913451 recalc. total energy: -490.913451 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15494855 moves confirmed later: 15713983 all moves confirmed: 31208838 percent of confirmed moves: 3.901105 current total energy: -466.086268 recalc. total energy: -466.086268 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14900608 moves confirmed later: 15111988 all moves confirmed: 30012596 percent of confirmed moves: 3.751574 current total energy: -473.141851 recalc. total energy: -473.141851 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14615205 moves confirmed later: 14813405 all moves confirmed: 29428610 percent of confirmed moves: 3.678576 current total energy: -493.290201 recalc. total energy: -493.290201 out arg RESULTS//1/H158-71a1decf_01 Time of doing 8000000 iterations: 5421.592 seconds